CHEBI:175274 - 3a,4b,7a-Trihydroxy-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 3a,4b,7a-Trihydroxy-5b-cholanoic acid
ChEBI ID CHEBI:175274
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C24H40O5
Net Charge 0
Average Mass 408.579
Monoisotopic Mass 408.28757
InChI InChI=1S/C24H40O5/c1-13(4-7-20(27)28)14-5-6-15-21-16(8-10-23(14,15)2)24(3)11-9-18(25)22(29)17(24)12-19(21)26/h13-19,21-22,25-26,29H,4-12H2,1-3H3,(H,27,28)/t13-,14?,15-,16-,17+,18+,19+,21-,22+,23+,24+/m0/s1
InChIKey AIHWGPJJINPTRP-VSASKLEVSA-N
SMILES O[C@H]1[C@]2([C@]3([C@@](C(CC3)[C@H](CCC(O)=O)C)(CC[C@@]2([C@@]4([C@](C1)([C@@H](O)[C@H](O)CC4)[H])C)[H])C)[H])[H]
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
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ChEBI Ontology
Outgoing 3a,4b,7a-Trihydroxy-5b-cholanoic acid (CHEBI:175274) is a bile acid (CHEBI:3098)
IUPAC Name
(4S)-4-[(3R,4R,5S,7R,8S,9S,10R,13R,14S)-3,4,7-trihydroxy-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
59651432 ChemSpider
HMDB0000320 HMDB
LMST04010060 LIPID MAPS
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