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CHEBI:187434 - (20S,22E)-3beta-Hydroxychola-5,22-dien-24-oic Acid

ChEBI IDCHEBI:187434
ChEBI Name(20S,22E)-3beta-Hydroxychola-5,22-dien-24-oic Acid
Stars
Last Modified17 January 2023
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H36O3
Net Charge0
Average Mass372.549
Monoisotopic Mass372.26645
SMILES[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1([H])[C@@H](C)/C=C/C(=O)O
InChIInChI=1S/C24H36O3/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/h4-5,9,15,17-21,25H,6-8,10-14H2,1-3H3,(H,26,27)/b9-4+/t15-,17-,18-,19+,20-,21-,23-,24+/m0/s1
InChIKeyPHWBNSIZNJXWFB-IYKZYEQMSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
(20S,22E)-3beta-Hydroxychola-5,22-dien-24-oic Acid (CHEBI:187434) is a 3β-hydroxy-Δ5-steroid (CHEBI:1722)
IUPAC Name 
(E,4S)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-2-enoic acid
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