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Showing metabocard for 3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid (HMDB0000311) Jump To Section: IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (1)transporters (8) Show 9 proteinsXMLenzymes (1)transporters (8) Show 9 proteins

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2022-03-07 02:49:00 UTC

HMDB ID

HMDB0000311

Secondary Accession Numbers

HMDB00311

Metabolite Identification

Common Name

3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid

Description

3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid is a bile acid. Bile acids are steroid acids found predominantly in bile of mammals. The distinction between different bile acids is minute, depends only on presence or absence of hydroxyl groups on positions 3, 7, and 12. Bile acids are physiological detergents that facilitate excretion, absorption, and transport of fats and sterols in the intestine and liver. Bile acids are also steroidal amphipathic molecules derived from the catabolism of cholesterol. They modulate bile flow and lipid secretion, are essential for the absorption of dietary fats and vitamins, and have been implicated in the regulation of all the key enzymes involved in cholesterol homeostasis. Bile acids recirculate through the liver, bile ducts, small intestine and portal vein to form an enterohepatic circuit. They exist as anions at physiological pH and, consequently, require a carrier for transport across the membranes of the enterohepatic tissues. The unique detergent properties of bile acids are essential for the digestion and intestinal absorption of hydrophobic nutrients. Bile acids have potent toxic properties (e.g., membrane disruption) and there are a plethora of mechanisms to limit their accumulation in blood and tissues.

Structure

MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI ×

MOL for HMDB0000311 (3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid)

3D MOL for HMDB0000311 (3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid)

HMDB0000311 RDKit 3D 3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid 70 73 0 0 0 0 0 0 0 0999 V2000 4.5213 -2.1818 -1.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8222 -0.7573 -0.8812 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9624 0.1166 -0.5949 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6643 1.5675 -0.3944 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9556 2.3401 -0.1741 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0734 1.7904 -0.1715 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8401 3.6840 0.0243 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6857 -0.9611 -0.0329 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8388 -1.4417 1.3756 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3618 -1.5754 1.8013 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5378 -1.1644 0.6089 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8196 -0.6908 0.8514 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3806 -0.0770 -0.4002 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4583 0.8829 -1.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9243 0.3034 -1.3040 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9228 -0.6991 -2.2453 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4927 -0.0989 0.0250 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4823 1.0446 0.9614 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6986 0.5890 -0.1014 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5252 1.8608 0.7005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4278 0.9269 -1.3736 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6824 1.6796 -1.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5790 0.8661 -0.1359 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1788 1.6394 0.8867 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9820 -0.3955 0.3707 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6781 -0.7327 1.5558 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5380 -0.3738 0.7057 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0248 -1.8065 0.5056 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6791 -1.9517 1.1234 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0586 -3.0541 0.4937 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8663 -2.4056 -0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7680 -2.9121 -1.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3916 -2.0756 -1.6852 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4776 -0.5863 -1.9387 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7104 0.0958 -1.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6257 -0.2666 0.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0310 1.7655 0.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1992 2.0237 -1.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5443 4.3133 -0.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1989 -1.9618 -0.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2875 -0.7373 2.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3193 -2.4486 1.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1582 -2.6357 2.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1273 -0.9604 2.6678 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5201 -1.9640 -0.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9915 -0.0807 1.7637 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5894 -0.8925 -1.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8636 1.0840 -2.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3854 1.8721 -0.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5499 1.1335 -1.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3065 -0.3957 -3.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6661 2.0092 0.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1751 0.9531 1.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4744 1.1729 1.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8306 1.7601 1.5505 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1334 2.7004 0.0698 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5013 2.1482 1.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7628 -0.0480 -1.8144 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8469 1.5262 -2.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1642 1.9382 -2.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5030 2.6519 -0.5373 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4659 0.5773 -0.7781 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0445 2.5900 0.6472 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2082 -1.2262 -0.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0955 -1.2903 2.1013 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3383 -0.1482 1.7892 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0987 -2.1255 -0.5464 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7820 -2.4440 1.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7140 -2.1655 2.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4532 -3.8746 0.8557 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 2 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 17 18 1 1 13 19 1 0 19 20 1 1 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 23 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 17 8 1 0 27 19 1 0 17 11 1 0 29 12 1 0 1 31 1 0 1 32 1 0 1 33 1 0 2 34 1 6 3 35 1 0 3 36 1 0 4 37 1 0 4 38 1 0 7 39 1 0 8 40 1 6 9 41 1 0 9 42 1 0 10 43 1 0 10 44 1 0 11 45 1 6 12 46 1 1 13 47 1 6 14 48 1 0 14 49 1 0 15 50 1 6 16 51 1 0 18 52 1 0 18 53 1 0 18 54 1 0 20 55 1 0 20 56 1 0 20 57 1 0 21 58 1 0 21 59 1 0 22 60 1 0 22 61 1 0 23 62 1 6 24 63 1 0 25 64 1 6 26 65 1 0 27 66 1 1 28 67 1 0 28 68 1 0 29 69 1 1 30 70 1 0 M END Download Close ×

3D SDF for HMDB0000311 (3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid)

3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid.mol Mrv0541 02231218262D 34 37 0 0 0 0 999 V2000 -2.4539 -2.1276 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4539 -1.3026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7395 -0.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7395 -2.5401 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0250 -2.1276 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3105 -2.5401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4040 -2.1276 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4040 -1.3026 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1184 -0.8901 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9030 -1.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3880 -0.4776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9030 0.1898 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1580 0.9744 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5746 1.5578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7881 2.3547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5850 2.5682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9650 1.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1184 -0.0651 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1184 0.7599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4040 0.3474 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3105 -0.0651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3105 -0.8901 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0250 -1.3026 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0250 -0.4776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7986 3.3651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1684 1.9849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4040 1.1724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1184 -2.5401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7395 -3.3651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1684 -2.5401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0250 -2.9526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3105 -1.7151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4040 -0.4776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1184 -1.7151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 12 11 1 1 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 13 17 1 1 0 0 0 12 18 1 0 0 0 0 9 18 1 0 0 0 0 18 19 1 1 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 8 22 1 0 0 0 0 22 23 1 0 0 0 0 3 23 1 0 0 0 0 5 23 1 0 0 0 0 23 24 1 1 0 0 0 16 25 2 0 0 0 0 16 26 1 0 0 0 0 20 27 1 6 0 0 0 7 28 1 6 0 0 0 4 29 1 1 0 0 0 1 30 1 1 0 0 0 5 31 1 1 0 0 0 22 32 1 6 0 0 0 8 33 1 1 0 0 0 9 34 1 6 0 0 0 M END > <DATABASE_ID> HMDB0000311 > <DATABASE_NAME> hmdb > <SMILES> [H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])[C@H](O)C[C@]2([H])[C@@H](O)[C@@H](O)CC[C@]12C > <INCHI_IDENTIFIER> InChI=1S/C24H40O6/c1-12(4-7-20(28)29)13-5-6-14-21-15(11-19(27)24(13,14)3)23(2)9-8-17(25)22(30)16(23)10-18(21)26/h12-19,21-22,25-27,30H,4-11H2,1-3H3,(H,28,29)/t12-,13-,14+,15+,16-,17+,18-,19+,21+,22-,23-,24-/m1/s1 > <INCHI_KEY> WGGZRKVUOFMQHM-VCELIZGUSA-N > <FORMULA> C24H40O6 > <MOLECULAR_WEIGHT> 424.5708 > <EXACT_MASS> 424.282489012 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_AVERAGE_POLARIZABILITY> 47.80484765550322 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 5 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (4R)-4-[(1S,2R,5S,6R,7S,9R,10R,11S,14R,15R,16S)-5,6,9,16-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid > <ALOGPS_LOGP> 1.31 > <JCHEM_LOGP> 1.4855445796666666 > <ALOGPS_LOGS> -2.99 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 13.72320615063575 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.475007386843674 > <JCHEM_PKA_STRONGEST_BASIC> -0.39636315203971806 > <JCHEM_POLAR_SURFACE_AREA> 118.22000000000001 > <JCHEM_REFRACTIVITY> 112.07379999999999 > <JCHEM_ROTATABLE_BOND_COUNT> 4 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 4.32e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (4R)-4-[(1S,2R,5S,6R,7S,9R,10R,11S,14R,15R,16S)-5,6,9,16-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid > <JCHEM_VEBER_RULE> 0 $$$$ Download Close ×

3D-SDF for HMDB0000311 (3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid)

PDB for HMDB0000311 (3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid)

HEADER PROTEIN 23-FEB-12 NONE TITLE NULL COMPND MOLECULE: 3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid.mol SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 23-FEB-12 0 HETATM 1 C UNK 0 -4.581 -3.972 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.581 -2.432 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -3.247 -1.662 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -3.247 -4.742 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -1.913 -3.972 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -0.580 -4.742 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 0.754 -3.972 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 0.754 -2.432 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 2.088 -1.662 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 3.552 -2.138 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 4.458 -0.892 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 3.552 0.354 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 4.028 1.819 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 2.939 2.908 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 3.338 4.395 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 4.825 4.794 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 5.535 2.139 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 2.088 -0.122 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 2.088 1.418 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 0.754 0.648 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.580 -0.122 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -0.580 -1.662 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -1.913 -2.432 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -1.913 -0.892 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 5.224 6.282 0.000 0.00 0.00 O+0 HETATM 26 O UNK 0 5.914 3.705 0.000 0.00 0.00 O+0 HETATM 27 O UNK 0 0.754 2.188 0.000 0.00 0.00 O+0 HETATM 28 O UNK 0 2.088 -4.742 0.000 0.00 0.00 O+0 HETATM 29 O UNK 0 -3.247 -6.282 0.000 0.00 0.00 O+0 HETATM 30 O UNK 0 -5.914 -4.742 0.000 0.00 0.00 O+0 HETATM 31 H UNK 0 -1.913 -5.512 0.000 0.00 0.00 H+0 HETATM 32 H UNK 0 -0.580 -3.202 0.000 0.00 0.00 H+0 HETATM 33 H UNK 0 0.754 -0.892 0.000 0.00 0.00 H+0 HETATM 34 H UNK 0 2.088 -3.202 0.000 0.00 0.00 H+0 CONECT 1 2 4 30 CONECT 2 1 3 CONECT 3 2 23 CONECT 4 1 5 29 CONECT 5 4 6 23 31 CONECT 6 5 7 CONECT 7 6 8 28 CONECT 8 7 9 22 33 CONECT 9 8 10 18 34 CONECT 10 9 11 CONECT 11 10 12 CONECT 12 11 13 18 CONECT 13 12 14 17 CONECT 14 13 15 CONECT 15 14 16 CONECT 16 15 25 26 CONECT 17 13 CONECT 18 12 9 19 20 CONECT 19 18 CONECT 20 18 21 27 CONECT 21 20 22 CONECT 22 21 8 23 32 CONECT 23 22 3 5 24 CONECT 24 23 CONECT 25 16 CONECT 26 16 CONECT 27 20 CONECT 28 7 CONECT 29 4 CONECT 30 1 CONECT 31 5 CONECT 32 22 CONECT 33 8 CONECT 34 9 MASTER 0 0 0 0 0 0 0 0 34 0 74 0 END Download Close ×

3D PDB for HMDB0000311 (3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid)

COMPND HMDB0000311 HETATM 1 C1 UNL 1 4.521 -2.182 -1.039 1.00 0.00 C HETATM 2 C2 UNL 1 3.822 -0.757 -0.881 1.00 0.00 C HETATM 3 C3 UNL 1 4.962 0.117 -0.595 1.00 0.00 C HETATM 4 C4 UNL 1 4.664 1.567 -0.394 1.00 0.00 C HETATM 5 C5 UNL 1 5.956 2.340 -0.174 1.00 0.00 C HETATM 6 O1 UNL 1 7.073 1.790 -0.171 1.00 0.00 O HETATM 7 O2 UNL 1 5.840 3.684 0.024 1.00 0.00 O HETATM 8 C6 UNL 1 2.686 -0.961 -0.033 1.00 0.00 C HETATM 9 C7 UNL 1 2.839 -1.442 1.376 1.00 0.00 C HETATM 10 C8 UNL 1 1.362 -1.575 1.801 1.00 0.00 C HETATM 11 C9 UNL 1 0.538 -1.164 0.609 1.00 0.00 C HETATM 12 C10 UNL 1 -0.820 -0.691 0.851 1.00 0.00 C HETATM 13 C11 UNL 1 -1.381 -0.077 -0.400 1.00 0.00 C HETATM 14 C12 UNL 1 -0.458 0.883 -1.078 1.00 0.00 C HETATM 15 C13 UNL 1 0.924 0.303 -1.304 1.00 0.00 C HETATM 16 O3 UNL 1 0.923 -0.699 -2.245 1.00 0.00 O HETATM 17 C14 UNL 1 1.493 -0.099 0.025 1.00 0.00 C HETATM 18 C15 UNL 1 1.482 1.045 0.961 1.00 0.00 C HETATM 19 C16 UNL 1 -2.699 0.589 -0.101 1.00 0.00 C HETATM 20 C17 UNL 1 -2.525 1.861 0.700 1.00 0.00 C HETATM 21 C18 UNL 1 -3.428 0.927 -1.374 1.00 0.00 C HETATM 22 C19 UNL 1 -4.682 1.680 -1.016 1.00 0.00 C HETATM 23 C20 UNL 1 -5.579 0.866 -0.136 1.00 0.00 C HETATM 24 O4 UNL 1 -6.179 1.639 0.887 1.00 0.00 O HETATM 25 C21 UNL 1 -4.982 -0.395 0.371 1.00 0.00 C HETATM 26 O5 UNL 1 -5.678 -0.733 1.556 1.00 0.00 O HETATM 27 C22 UNL 1 -3.538 -0.374 0.706 1.00 0.00 C HETATM 28 C23 UNL 1 -3.025 -1.807 0.506 1.00 0.00 C HETATM 29 C24 UNL 1 -1.679 -1.952 1.123 1.00 0.00 C HETATM 30 O6 UNL 1 -1.059 -3.054 0.494 1.00 0.00 O HETATM 31 H1 UNL 1 4.866 -2.406 -0.012 1.00 0.00 H HETATM 32 H2 UNL 1 3.768 -2.912 -1.321 1.00 0.00 H HETATM 33 H3 UNL 1 5.392 -2.076 -1.685 1.00 0.00 H HETATM 34 H4 UNL 1 3.478 -0.586 -1.939 1.00 0.00 H HETATM 35 H5 UNL 1 5.710 0.096 -1.462 1.00 0.00 H HETATM 36 H6 UNL 1 5.626 -0.267 0.240 1.00 0.00 H HETATM 37 H7 UNL 1 4.031 1.765 0.494 1.00 0.00 H HETATM 38 H8 UNL 1 4.199 2.024 -1.281 1.00 0.00 H HETATM 39 H9 UNL 1 6.544 4.313 -0.348 1.00 0.00 H HETATM 40 H10 UNL 1 2.199 -1.962 -0.513 1.00 0.00 H HETATM 41 H11 UNL 1 3.288 -0.737 2.069 1.00 0.00 H HETATM 42 H12 UNL 1 3.319 -2.449 1.388 1.00 0.00 H HETATM 43 H13 UNL 1 1.158 -2.636 2.039 1.00 0.00 H HETATM 44 H14 UNL 1 1.127 -0.960 2.668 1.00 0.00 H HETATM 45 H15 UNL 1 0.520 -1.964 -0.160 1.00 0.00 H HETATM 46 H16 UNL 1 -0.991 -0.081 1.764 1.00 0.00 H HETATM 47 H17 UNL 1 -1.589 -0.892 -1.130 1.00 0.00 H HETATM 48 H18 UNL 1 -0.864 1.084 -2.097 1.00 0.00 H HETATM 49 H19 UNL 1 -0.385 1.872 -0.580 1.00 0.00 H HETATM 50 H20 UNL 1 1.550 1.134 -1.695 1.00 0.00 H HETATM 51 H21 UNL 1 1.307 -0.396 -3.130 1.00 0.00 H HETATM 52 H22 UNL 1 1.666 2.009 0.407 1.00 0.00 H HETATM 53 H23 UNL 1 2.175 0.953 1.827 1.00 0.00 H HETATM 54 H24 UNL 1 0.474 1.173 1.389 1.00 0.00 H HETATM 55 H25 UNL 1 -1.831 1.760 1.551 1.00 0.00 H HETATM 56 H26 UNL 1 -2.133 2.700 0.070 1.00 0.00 H HETATM 57 H27 UNL 1 -3.501 2.148 1.157 1.00 0.00 H HETATM 58 H28 UNL 1 -3.763 -0.048 -1.814 1.00 0.00 H HETATM 59 H29 UNL 1 -2.847 1.526 -2.079 1.00 0.00 H HETATM 60 H30 UNL 1 -5.164 1.938 -2.006 1.00 0.00 H HETATM 61 H31 UNL 1 -4.503 2.652 -0.537 1.00 0.00 H HETATM 62 H32 UNL 1 -6.466 0.577 -0.778 1.00 0.00 H HETATM 63 H33 UNL 1 -6.044 2.590 0.647 1.00 0.00 H HETATM 64 H34 UNL 1 -5.208 -1.226 -0.333 1.00 0.00 H HETATM 65 H35 UNL 1 -5.096 -1.290 2.101 1.00 0.00 H HETATM 66 H36 UNL 1 -3.338 -0.148 1.789 1.00 0.00 H HETATM 67 H37 UNL 1 -3.099 -2.126 -0.546 1.00 0.00 H HETATM 68 H38 UNL 1 -3.782 -2.444 1.050 1.00 0.00 H HETATM 69 H39 UNL 1 -1.714 -2.165 2.196 1.00 0.00 H HETATM 70 H40 UNL 1 -1.453 -3.875 0.856 1.00 0.00 H CONECT 1 2 31 32 33 CONECT 2 3 8 34 CONECT 3 4 35 36 CONECT 4 5 37 38 CONECT 5 6 6 7 CONECT 7 39 CONECT 8 9 17 40 CONECT 9 10 41 42 CONECT 10 11 43 44 CONECT 11 12 17 45 CONECT 12 13 29 46 CONECT 13 14 19 47 CONECT 14 15 48 49 CONECT 15 16 17 50 CONECT 16 51 CONECT 17 18 CONECT 18 52 53 54 CONECT 19 20 21 27 CONECT 20 55 56 57 CONECT 21 22 58 59 CONECT 22 23 60 61 CONECT 23 24 25 62 CONECT 24 63 CONECT 25 26 27 64 CONECT 26 65 CONECT 27 28 66 CONECT 28 29 67 68 CONECT 29 30 69 CONECT 30 70 END Download Close ×

SMILES for HMDB0000311 (3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid)

[H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])[C@H](O)C[C@]2([H])[C@@H](O)[C@@H](O)CC[C@]12CDownload Close ×

INCHI for HMDB0000311 (3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid)

InChI=1S/C24H40O6/c1-12(4-7-20(28)29)13-5-6-14-21-15(11-19(27)24(13,14)3)23(2)9-8-17(25)22(30)16(23)10-18(21)26/h12-19,21-22,25-27,30H,4-11H2,1-3H3,(H,28,29)/t12-,13-,14+,15+,16-,17+,18-,19+,21+,22-,23-,24-/m1/s1Download Close ×

Structure for HMDB0000311 (3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid)

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3D Structure for HMDB0000311 (3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid)

Synonyms

Value	Source
3b,4b,7a,12a-Tetrahydroxy-5b-cholanoate	Generator
(4R)-4-[(1S,2R,5S,6R,7S,9R,10R,11S,14R,15R,16S)-5,6,9,16-Tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoate	HMDB

Chemical Formula

C24H40O6

Average Molecular Weight

424.5708

Monoisotopic Molecular Weight

424.282489012

IUPAC Name

(4R)-4-[(1S,2R,5S,6R,7S,9R,10R,11S,14R,15R,16S)-5,6,9,16-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid

Traditional Name

(4R)-4-[(1S,2R,5S,6R,7S,9R,10R,11S,14R,15R,16S)-5,6,9,16-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid

CAS Registry Number

129099-70-3

SMILES

[H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])[C@H](O)C[C@]2([H])[C@@H](O)[C@@H](O)CC[C@]12C

InChI Identifier

InChI Key

WGGZRKVUOFMQHM-VCELIZGUSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetrahydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears four hydroxyl groups.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Tetrahydroxy bile acids, alcohols and derivatives

Alternative Parents

7-hydroxysteroids
3-beta-hydroxysteroids
12-hydroxysteroids
Secondary alcohols
Cyclic alcohols and derivatives
Polyols
Monocarboxylic acids and derivatives
Carboxylic acids
Organic oxides
Hydrocarbon derivatives
Carbonyl compounds

Substituents

Tetrahydroxy bile acid, alcohol, or derivatives
3-hydroxysteroid
12-hydroxysteroid
7-hydroxysteroid
3-beta-hydroxysteroid
4-hydroxysteroid
Hydroxysteroid
Cyclic alcohol
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Polyol
Monocarboxylic acid or derivatives
Organic oxide
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

C24 bile acids, alcohols, and derivatives (LMST04010117 )

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.43 g/L	ALOGPS
logP	1.31	ALOGPS
logP	1.49	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	4.48	ChemAxon
pKa (Strongest Basic)	-0.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	118.22 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	112.07 m³·mol⁻¹	ChemAxon
Polarizability	47.8 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å2)	Reference
AllCCS	[M+H]+	206.034	32859911
AllCCS	[M-H]-	203.548	32859911
DeepCCS	[M-2H]-	226.613	30932474
DeepCCS	[M+Na]+	200.389	30932474
AllCCS	[M+H]+	206.0	32859911
AllCCS	[M+H-H2O]+	204.1	32859911
AllCCS	[M+NH4]+	207.8	32859911
AllCCS	[M+Na]+	208.4	32859911
AllCCS	[M-H]-	203.5	32859911
AllCCS	[M+Na-2H]-	205.0	32859911
AllCCS	[M+HCOO]-	206.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid	[H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])[C@H](O)C[C@]2([H])[C@@H](O)[C@@H](O)CC[C@]12C	4247.4	Standard polar	33892256
3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid	[H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])[C@H](O)C[C@]2([H])[C@@H](O)[C@@H](O)CC[C@]12C	3612.6	Standard non polar	33892256
3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid	[H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])[C@H](O)C[C@]2([H])[C@@H](O)[C@@H](O)CC[C@]12C	3818.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid,1TMS,isomer #1	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O)[C@H](O)[C@H]1C[C@H]3O	3503.8	Semi standard non polar	33892256
3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid,1TMS,isomer #2	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@H](O)[C@H](O)[C@H]1C[C@H]3O	3508.9	Semi standard non polar	33892256
3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid,1TMS,isomer #3	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O)[C@H](O)[C@H]1C[C@H]3O[Si](C)(C)C	3431.4	Semi standard non polar	33892256
3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid,1TMS,isomer #4	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1C[C@H]3O	3445.8	Semi standard non polar	33892256
3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid,1TMS,isomer #5	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1C[C@H]3O	3481.3	Semi standard non polar	33892256
3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid,2TMS,isomer #1	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@H](O)[C@H](O)[C@H]1C[C@H]3O	3446.7	Semi standard non polar	33892256
3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid,2TMS,isomer #10	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1C[C@H]3O	3373.2	Semi standard non polar	33892256
3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid,2TMS,isomer #2	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1C[C@H]3O	3420.9	Semi standard non polar	33892256
3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid,2TMS,isomer #3	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1C[C@H]3O	3381.8	Semi standard non polar	33892256
3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid,2TMS,isomer #4	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O)[C@H](O)[C@H]1C[C@H]3O[Si](C)(C)C	3365.2	Semi standard non polar	33892256
3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid,2TMS,isomer #5	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1C[C@H]3O	3416.9	Semi standard non polar	33892256
3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid,2TMS,isomer #6	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1C[C@H]3O	3385.6	Semi standard non polar	33892256
3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid,2TMS,isomer #7	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@H](O)[C@H](O)[C@H]1C[C@H]3O[Si](C)(C)C	3414.2	Semi standard non polar	33892256
3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid,2TMS,isomer #8	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1C[C@H]3O[Si](C)(C)C	3360.2	Semi standard non polar	33892256
3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid,2TMS,isomer #9	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1C[C@H]3O[Si](C)(C)C	3336.9	Semi standard non polar	33892256
3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid,3TMS,isomer #1	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1C[C@H]3O	3387.3	Semi standard non polar	33892256
3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid,3TMS,isomer #10	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1C[C@H]3O[Si](C)(C)C	3345.4	Semi standard non polar	33892256
3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid,3TMS,isomer #2	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1C[C@H]3O	3347.4	Semi standard non polar	33892256
3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid,3TMS,isomer #3	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@H](O)[C@H](O)[C@H]1C[C@H]3O[Si](C)(C)C	3369.1	Semi standard non polar	33892256
3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid,3TMS,isomer #4	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1C[C@H]3O	3337.8	Semi standard non polar	33892256
3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid,3TMS,isomer #5	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1C[C@H]3O[Si](C)(C)C	3338.1	Semi standard non polar	33892256
3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid,3TMS,isomer #6	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1C[C@H]3O[Si](C)(C)C	3311.6	Semi standard non polar	33892256
3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid,3TMS,isomer #7	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1C[C@H]3O	3362.0	Semi standard non polar	33892256
3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid,3TMS,isomer #8	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1C[C@H]3O[Si](C)(C)C	3391.5	Semi standard non polar	33892256
3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid,3TMS,isomer #9	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1C[C@H]3O[Si](C)(C)C	3364.4	Semi standard non polar	33892256
3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid,4TMS,isomer #1	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1C[C@H]3O	3343.1	Semi standard non polar	33892256
3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid,4TMS,isomer #2	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1C[C@H]3O[Si](C)(C)C	3378.3	Semi standard non polar	33892256
3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid,4TMS,isomer #3	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1C[C@H]3O[Si](C)(C)C	3349.1	Semi standard non polar	33892256
3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid,4TMS,isomer #4	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1C[C@H]3O[Si](C)(C)C	3335.3	Semi standard non polar	33892256
3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid,4TMS,isomer #5	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1C[C@H]3O[Si](C)(C)C	3385.0	Semi standard non polar	33892256
3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid,5TMS,isomer #1	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1C[C@H]3O[Si](C)(C)C	3368.8	Semi standard non polar	33892256
3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid,1TBDMS,isomer #1	C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O)[C@H](O)[C@H]1C[C@H]3O	3762.3	Semi standard non polar	33892256
3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid,1TBDMS,isomer #2	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@H](O)[C@H](O)[C@H]1C[C@H]3O	3727.0	Semi standard non polar	33892256
3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid,1TBDMS,isomer #3	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O)[C@H](O)[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C	3657.2	Semi standard non polar	33892256
3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid,1TBDMS,isomer #4	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C[C@H]3O	3666.1	Semi standard non polar	33892256
3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid,1TBDMS,isomer #5	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1C[C@H]3O	3700.9	Semi standard non polar	33892256
3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid,2TBDMS,isomer #1	C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@H](O)[C@H](O)[C@H]1C[C@H]3O	3913.7	Semi standard non polar	33892256
3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid,2TBDMS,isomer #10	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C[C@H]3O	3817.1	Semi standard non polar	33892256
3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid,2TBDMS,isomer #2	C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1C[C@H]3O	3879.6	Semi standard non polar	33892256
3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid,2TBDMS,isomer #3	C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C[C@H]3O	3829.0	Semi standard non polar	33892256
3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid,2TBDMS,isomer #4	C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O)[C@H](O)[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C	3826.5	Semi standard non polar	33892256
3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid,2TBDMS,isomer #5	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1C[C@H]3O	3844.2	Semi standard non polar	33892256
3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid,2TBDMS,isomer #6	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C[C@H]3O	3810.4	Semi standard non polar	33892256
3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid,2TBDMS,isomer #7	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@H](O)[C@H](O)[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C	3849.2	Semi standard non polar	33892256
3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid,2TBDMS,isomer #8	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C	3804.1	Semi standard non polar	33892256
3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid,2TBDMS,isomer #9	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C	3772.7	Semi standard non polar	33892256
3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid,3TBDMS,isomer #1	C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1C[C@H]3O	4029.3	Semi standard non polar	33892256
3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid,3TBDMS,isomer #10	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C	3977.0	Semi standard non polar	33892256
3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid,3TBDMS,isomer #2	C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C[C@H]3O	3984.7	Semi standard non polar	33892256
3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid,3TBDMS,isomer #3	C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@H](O)[C@H](O)[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C	4032.8	Semi standard non polar	33892256
3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid,3TBDMS,isomer #4	C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C[C@H]3O	3989.0	Semi standard non polar	33892256
3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid,3TBDMS,isomer #5	C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C	3985.8	Semi standard non polar	33892256
3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid,3TBDMS,isomer #6	C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C	3943.1	Semi standard non polar	33892256
3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid,3TBDMS,isomer #7	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C[C@H]3O	4001.9	Semi standard non polar	33892256
3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid,3TBDMS,isomer #8	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C	4036.1	Semi standard non polar	33892256
3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid,3TBDMS,isomer #9	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C	4000.0	Semi standard non polar	33892256
3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid,4TBDMS,isomer #1	C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C[C@H]3O	4175.4	Semi standard non polar	33892256
3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid,4TBDMS,isomer #2	C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C	4206.1	Semi standard non polar	33892256
3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid,4TBDMS,isomer #3	C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C	4167.2	Semi standard non polar	33892256
3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid,4TBDMS,isomer #4	C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C	4156.2	Semi standard non polar	33892256
3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid,4TBDMS,isomer #5	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C	4212.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a7l-0359200000-6bf4fa5a7a52d498813e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid GC-MS (3 TMS) - 70eV, Positive	splash10-004i-1210189000-95897ff611a2a15a996c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid 10V, Positive-QTOF	splash10-052r-0009800000-68be3af54974aed2ccfa	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid 20V, Positive-QTOF	splash10-052r-0009200000-c09d8dfd81925f71b6e4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid 40V, Positive-QTOF	splash10-0002-2009000000-98f3f1e46d7651b18995	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid 10V, Negative-QTOF	splash10-05fr-0002900000-3020b9a851cdf8873e39	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid 20V, Negative-QTOF	splash10-0a4i-1004900000-d0a37f124217ef47ca78	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid 40V, Negative-QTOF	splash10-0a4l-9006100000-71a3c327197b45b631b9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid 10V, Negative-QTOF	splash10-00di-0000900000-5eb1e101a4f6b14185f4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid 20V, Negative-QTOF	splash10-05fr-0002900000-9cb902a663e3d447e88b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid 40V, Negative-QTOF	splash10-02or-0009200000-c7e1ad9909d4194e26e0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid 10V, Positive-QTOF	splash10-0550-0007900000-5ba89afeabce8cb1e648	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid 20V, Positive-QTOF	splash10-0a4r-1009200000-7a1792007b3c389ccf6e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid 40V, Positive-QTOF	splash10-0a59-9550000000-383bcc7bb1721a3204a2	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Gall Bladder
Intestine

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB021938

KNApSAcK ID

Not Available

Chemspider ID

4446984

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

5300

PubChem Compound

5283896

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Iida, Takashi; Momose, Toshiaki; Chang, Frederic C.; Goto, Junichi; Nambara, Toshio. Potential bile acid metabolites. XV. Synthesis of 4b-hydroxylated bile acids; unique bile acids in human fetal bile. Chemical & Pharmaceutical Bulletin (1989), 37(12), 3323-9.

Material Safety Data Sheet (MSDS)

Not Available

General References

Ohdoi C, Nyhan WL, Kuhara T: Chemical diagnosis of Lesch-Nyhan syndrome using gas chromatography-mass spectrometry detection. J Chromatogr B Analyt Technol Biomed Life Sci. 2003 Jul 15;792(1):123-30. [PubMed:12829005 ]
Kimura A, Mahara R, Inoue T, Nomura Y, Murai T, Kurosawa T, Tohma M, Noguchi K, Hoshiyama A, Fujisawa T, Kato H: Profile of urinary bile acids in infants and children: developmental pattern of excretion of unsaturated ketonic bile acids and 7beta-hydroxylated bile acids. Pediatr Res. 1999 Apr;45(4 Pt 1):603-9. [PubMed:10203155 ]

Enzymes

Enzyme Details1. GastrotropinGeneral function:Involved in bindingSpecific function:Ileal protein which stimulates gastric acid and pepsinogen secretion. Seems to be able to bind to bile salts and bilirubins. Isoform 2 is essential for the survival of colon cancer cells to bile acid-induced apoptosisGene Name:FABP6Uniprot ID:P51161 Molecular weight:14371.2

References

Kurz M, Brachvogel V, Matter H, Stengelin S, Thuring H, Kramer W: Insights into the bile acid transportation system: the human ileal lipid-binding protein-cholyltaurine complex and its comparison with homologous structures. Proteins. 2003 Feb 1;50(2):312-28. [PubMed:12486725 ]

Transporters

Enzyme Details1. Solute carrier organic anion transporter family member 1B3General function:Involved in transporter activitySpecific function:Mediates the Na(+)-independent transport of organic anions such as 17-beta-glucuronosyl estradiol, taurocholate, triiodothyronine (T3), leukotriene C4, dehydroepiandrosterone sulfate (DHEAS), methotrexate and sulfobromophthalein (BSP)Gene Name:SLCO1B3Uniprot ID:Q9NPD5 Molecular weight:77402.2 Enzyme Details2. Solute carrier organic anion transporter family member 1B1General function:Involved in transporter activitySpecific function:Mediates the Na(+)-independent transport of organic anions such as pravastatin, taurocholate, methotrexate, dehydroepiandrosterone sulfate, 17-beta-glucuronosyl estradiol, estrone sulfate, prostaglandin E2, thromboxane B2, leukotriene C3, leukotriene E4, thyroxine and triiodothyronine. May play an important role in the clearance of bile acids and organic anions from the liverGene Name:SLCO1B1Uniprot ID:Q9Y6L6 Molecular weight:76448.0

References

Michalski C, Cui Y, Nies AT, Nuessler AK, Neuhaus P, Zanger UM, Klein K, Eichelbaum M, Keppler D, Konig J: A naturally occurring mutation in the SLC21A6 gene causing impaired membrane localization of the hepatocyte uptake transporter. J Biol Chem. 2002 Nov 8;277(45):43058-63. Epub 2002 Aug 23. [PubMed:12196548 ]

Enzyme Details3. Canalicular multispecific organic anion transporter 2General function:Involved in ATP bindingSpecific function:May act as an inducible transporter in the biliary and intestinal excretion of organic anions. Acts as an alternative route for the export of bile acids and glucuronides from cholestatic hepatocytesGene Name:ABCC3Uniprot ID:O15438 Molecular weight:169341.1 Enzyme Details4. Bile salt export pumpGeneral function:Involved in ATP bindingSpecific function:Involved in the ATP-dependent secretion of bile salts into the canaliculus of hepatocytesGene Name:ABCB11Uniprot ID:O95342 Molecular weight:146405.8 Enzyme Details5. Ileal sodium/bile acid cotransporterGeneral function:Involved in bile acid:sodium symporter activitySpecific function:Plays a critical role in the sodium-dependent reabsorption of bile acids from the lumen of the small intestine. Plays a key role in cholesterol metabolismGene Name:SLC10A2Uniprot ID:Q12908 Molecular weight:37697.4

References

Kramer W, Girbig F, Glombik H, Corsiero D, Stengelin S, Weyland C: Identification of a ligand-binding site in the Na+/bile acid cotransporting protein from rabbit ileum. J Biol Chem. 2001 Sep 21;276(38):36020-7. Epub 2001 Jul 10. [PubMed:11447228 ]

Enzyme Details6. Sodium/bile acid cotransporterGeneral function:Involved in bile acid:sodium symporter activitySpecific function:The hepatic sodium/bile acid uptake system exhibits broad substrate specificity and transports various non-bile acid organic compounds as well. It is strictly dependent on the extracellular presence of sodium. Gene Name:SLC10A1Uniprot ID:Q14973 Molecular weight:38118.64 Enzyme Details7. Solute carrier organic anion transporter family member 1A2General function:Involved in transporter activitySpecific function:Mediates the Na(+)-independent transport of organic anions such as sulfobromophthalein (BSP) and conjugated (taurocholate) and unconjugated (cholate) bile acidsGene Name:SLCO1A2Uniprot ID:P46721 Molecular weight:74144.1 Enzyme Details8. Solute carrier organic anion transporter family member 4A1General function:Involved in transporter activitySpecific function:Mediates the Na(+)-independent transport of organic anions such as the thyroid hormones T3 (triiodo-L-thyronine), T4 (thyroxine) and rT3, and of estrone-3-sulfate and taurocholateGene Name:SLCO4A1Uniprot ID:Q96BD0 Molecular weight:77192.5

Từ khóa » H-3-1/4b

Showing Metabocard For 3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic ...

MOL for HMDB0000311 (3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid)

3D MOL for HMDB0000311 (3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid)

3D SDF for HMDB0000311 (3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid)

3D-SDF for HMDB0000311 (3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid)

PDB for HMDB0000311 (3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid)

3D PDB for HMDB0000311 (3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid)

SMILES for HMDB0000311 (3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid)

INCHI for HMDB0000311 (3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid)

Structure for HMDB0000311 (3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid)

3D Structure for HMDB0000311 (3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid)

Underivatized

Derivatized

Enzymes

References

Transporters

References

References

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