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CHEBI:184458 - Insignin A

ChEBI IDCHEBI:184458
ChEBI NameInsignin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H32O5
Net Charge0
Average Mass364.482
Monoisotopic Mass364.22497
SMILESCC(=O)[C@@H]1CO[C@@H](O)[C@]2(O)C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C
InChIInChI=1S/C21H32O5/c1-12(22)17-11-26-18(24)21(25)16-5-4-13-10-14(23)6-8-19(13,2)15(16)7-9-20(17,21)3/h4,14-18,23-25H,5-11H2,1-3H3/t14-,15?,16?,17-,18+,19-,20+,21+/m0/s1
InChIKeyXSCQMBRUSKHLQE-RFACPPDQSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
Insignin A (CHEBI:184458) is a 3β-hydroxy steroid (CHEBI:36836)
IUPAC Name 
1-[(1S,4R,4aS,8S,10aR,12aR)-4,4a,8-trihydroxy-10a,12a-dimethyl-1,2,4,4b,5,7,8,9,10,10b,11,12-dodecahydronaphtho[1,2-h]isochromen-1-yl]ethanone
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