CHEBI:186966 - 9-oxo-24-methylene-9,11-seco-cholest-5-en-3beta,11-diol

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ChEBI Name 9-oxo-24-methylene-9,11-seco-cholest-5-en-3beta,11-diol
ChEBI ID CHEBI:186966
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C28H46O3
Net Charge 0
Average Mass 430.673
Monoisotopic Mass 430.34470
InChI InChI=1S/C28H46O3/c1-18(2)19(3)7-8-20(4)24-11-12-25(28(24,6)15-16-29)23-10-9-21-17-22(30)13-14-27(21,5)26(23)31/h9,18,20,22-25,29-30H,3,7-8,10-17H2,1-2,4-6H3/t20-,22+,23+,24-,25+,27+,28-/m1/s1
InChIKey KYURAZBDCWKPSB-CIPFQRFKSA-N
SMILES O=C1[C@]([C@]2([C@@]([C@](CC2)([C@@H](CCC(C(C)C)=C)C)[H])(CCO)C)[H])(CC=C3[C@@]1(CC[C@H](O)C3)C)[H]
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). of strain C57BL/6 Mouse [NCIT:C14424] See: MetaboLights Study
ChEBI Ontology
Outgoing 9-oxo-24-methylene-9,11-seco-cholest-5-en-3beta,11-diol (CHEBI:186966) is a ergostanoid (CHEBI:50403)
IUPAC Name
(2S,6S,8aS)-6-hydroxy-2-[(1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methyl-5-methylideneheptan-2-yl]cyclopentyl]-8a-methyl-2,3,5,6,7,8-hexahydronaphthalen-1-one
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