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CHEBI:185795 - 11-acetoxy-3beta,6alpha-dihydroxy-9,11-seco-5alpha-cholest-7-en-9-one.

ChEBI IDCHEBI:185795
ChEBI Name11-acetoxy-3beta,6alpha-dihydroxy-9,11-seco-5alpha-cholest-7-en-9-one.
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H48O5
Net Charge0
Average Mass476.698
Monoisotopic Mass476.35017
SMILES[H][C@]1([C@H](C)CCCC(C)C)CC[C@@H](C2=C[C@H](O)[C@@]3([H])C[C@@H](O)CC[C@]3(C)C2=O)[C@]1(C)CCOC(C)=O
InChIInChI=1S/C29H48O5/c1-18(2)8-7-9-19(3)23-10-11-24(28(23,5)14-15-34-20(4)30)22-17-26(32)25-16-21(31)12-13-29(25,6)27(22)33/h17-19,21,23-26,31-32H,7-16H2,1-6H3/t19-,21+,23-,24+,25-,26+,28-,29+/m1/s1
InChIKeyQGNCOSRZVDSGPP-PLBDKLRVSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
11-acetoxy-3beta,6alpha-dihydroxy-9,11-seco-5alpha-cholest-7-en-9-one. (CHEBI:185795) is a sesquiterpenoid (CHEBI:26658)
IUPAC Name 
2-[(1R,2R,5R)-2-[(4S,4aS,6S,8aS)-4,6-dihydroxy-8a-methyl-1-oxo-4,4a,5,6,7,8-hexahydronaphthalen-2-yl]-1-methyl-5-[(2R)-6-methylheptan-2-yl]cyclopentyl]ethyl acetate
Manual XrefsDatabases
LMST01010336LIPID MAPS
27024526ChemSpider