CHEBI:181178 - (22E)-3alpha,12alpha-Dihydroxy-5beta-chol-22-en-24-oic 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 (22E)-3alpha,12alpha-Dihydroxy-5beta-chol-22-en-24-oic Acid
ChEBI ID CHEBI:181178
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C24H38O4
Net Charge 0
Average Mass 390.564
Monoisotopic Mass 390.27701
InChI InChI=1S/C24H38O4/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/h4,9,14-21,25-26H,5-8,10-13H2,1-3H3,(H,27,28)/b9-4+/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1
InChIKey RFZOTNNDUHYGNN-RQBLKUNCSA-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](C)/C=C/C(O)=O)[H])[H])C
ChEBI Ontology
Outgoing (22E)-3alpha,12alpha-Dihydroxy-5beta-chol-22-en-24-oic Acid (CHEBI:181178) is a 3α-hydroxy steroid (CHEBI:36835)
IUPAC Name
(E,4R)-4-[(3R,5R,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]pent-2-enoic acid
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4447075 ChemSpider
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