CHEBI:196601 - 3alpha,7beta-Dihydroxychol-5-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 3alpha,7beta-Dihydroxychol-5-en-24-oic Acid
ChEBI ID CHEBI:196601
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C24H38O4
Net Charge 0
Average Mass 390.564
Monoisotopic Mass 390.27701
InChI InChI=1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h13-14,16-20,22,25-26H,4-12H2,1-3H3,(H,27,28)/t14-,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1
InChIKey PXHCARRJGFGPAC-CPYYDPFGSA-N
SMILES O[C@@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC(O)=O)C)[H])(CC[C@@]2([C@@]4(C(=C1)C[C@H](O)CC4)C)[H])C)[H])[H]
ChEBI Ontology
Outgoing 3alpha,7beta-Dihydroxychol-5-en-24-oic Acid (CHEBI:196601) is a cholanoid (CHEBI:36078)
IUPAC Name
(4R)-4-[(3R,7R,8S,9S,10R,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
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