CHEBI:230972 - (1R,3S,5Z)-5-[(2Z)-2-[(1R,3Ar,7aS)-1-[(2S)-1-[3-(2-hydroxypropan-2-yl)phenoxy]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

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ChEBI Name (1R,3S,5Z)-5-[(2Z)-2-[(1R,3Ar,7aS)-1-[(2S)-1-[3-(2-hydroxypropan-2-yl)phenoxy]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
ChEBI ID CHEBI:230972
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C31H44O4
Net Charge 0
Average Mass 480.689
Monoisotopic Mass 480.32396
InChI InChI=1S/C31H44O4/c1-20(19-35-26-10-6-9-24(17-26)30(3,4)34)27-13-14-28-22(8-7-15-31(27,28)5)11-12-23-16-25(32)18-29(33)21(23)2/h6,9-12,17,20,25,27-29,32-34H,2,7-8,13-16,18-19H2,1,3-5H3/b22-11+,23-12-
InChIKey VGFVBXSHQJLSKO-BJLCGXAESA-N
SMILES O(CC(C1C2(C(CC1)/C(/CCC2)=C/C=C\3/CC(O)CC(O)C3=C)C)C)C=4C=C(C=CC4)C(O)(C)C
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). See: MetaboLights Study
ChEBI Ontology
Outgoing (1R,3S,5Z)-5-[(2Z)-2-[(1R,3Ar,7aS)-1-[(2S)-1-[3-(2-hydroxypropan-2-yl)phenoxy]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (CHEBI:230972) is a organic molecular entity (CHEBI:50860)
IUPAC Name
(5Z)-5-[(2E)-2-[1-[1-[3-(2-hydroxypropan-2-yl)phenoxy]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol