CHEBI:172644 - 7b-Hydroxy-3-oxo-5b-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 7b-Hydroxy-3-oxo-5b-cholanoic acid
ChEBI ID CHEBI:172644
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C25H38O4
Net Charge 0
Average Mass 402.575
Monoisotopic Mass 402.27701
InChI InChI=1S/C25H38O4/c1-15(5-8-22(28)29-4)18-6-7-19-23-20(10-12-25(18,19)3)24(2)11-9-17(26)13-16(24)14-21(23)27/h15-16,18-20,23H,5-14H2,1-4H3/t15-,16?,18-,19+,20+,23+,24+,25-/m1/s1
InChIKey UZRRNRRCPZZPNY-ZECRIGHZSA-N
SMILES O=C1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC(OC)=O)C)[H])(CC[C@@]2([C@@]4(C(C1)CC(=O)CC4)C)[H])C)[H])[H]
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) Found in blood plasma (BTO:0000131). See: MetaboLights Study
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 7b-Hydroxy-3-oxo-5b-cholanoic acid (CHEBI:172644) is a bile acid (CHEBI:3098)
IUPAC Name
methyl (4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
Manual Xrefs Databases
17215969 ChemSpider
HMDB0000541 HMDB
LMST04010162 LIPID MAPS
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