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CHEBI:166717 - 3beta-Hydroxychol-4-en-24-oic acid

ChEBI IDCHEBI:166717
ChEBI Name3beta-Hydroxychol-4-en-24-oic acid
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SubmitterMetaboLights
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FormulaC24H38O3
Net Charge0
Average Mass374.565
Monoisotopic Mass374.28210
SMILES[H][C@@]12CCC3=C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1([H])[C@H](C)CCC(=O)O
InChIInChI=1S/C24H38O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h14-15,17-21,25H,4-13H2,1-3H3,(H,26,27)/t15-,17+,18+,19-,20+,21+,23+,24-/m1/s1
InChIKeyPBEOKCZYNAQOKE-QIZZZRFXSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
3beta-Hydroxychol-4-en-24-oic acid (CHEBI:166717) is a bile acid (CHEBI:3098)
IUPAC Name 
(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
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