CHEBI:172628 - 3b,12a-Dihydroxy-5a-cholanoic acid

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name 3b,12a-Dihydroxy-5a-cholanoic acid
ChEBI ID CHEBI:172628
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C24H40O4
Net Charge 0
Average Mass 392.580
Monoisotopic Mass 392.29266
InChI InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17+,18-,19+,20+,21+,23+,24-/m1/s1
InChIKey KXGVEGMKQFWNSR-UPSXFCICSA-N
SMILES O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@@](CC3)(C[C@@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCC(O)=O)C)[H])[H])C
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) Found in blood plasma (BTO:0000131). See: MetaboLights Study
ChEBI Ontology
Outgoing 3b,12a-Dihydroxy-5a-cholanoic acid (CHEBI:172628) is a cholanoid (CHEBI:36078)
IUPAC Name
(4R)-4-[(3S,5S,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Manual Xrefs Databases
4446923 ChemSpider
HMDB0000348 HMDB
LMST04010046 LIPID MAPS
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