EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:168087 - 11-acetoxy-3beta,6alpha-dihydroxy-24-methyl-27-nor-9,11-seco-5alpha-cholesta-7,22E-dien-9-one.

ChEBI IDCHEBI:168087
ChEBI Name11-acetoxy-3beta,6alpha-dihydroxy-24-methyl-27-nor-9,11-seco-5alpha-cholesta-7,22E-dien-9-one.
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H46O5
Net Charge0
Average Mass474.682
Monoisotopic Mass474.33452
SMILES[H][C@]1([C@H](C)/C=C/C(C)CC)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/C29H46O5/c1-7-18(2)8-9-19(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/h8-9,17-19,21,23-26,31-32H,7,10-16H2,1-6H3/b9-8+/t18?,19-,21+,23-,24+,25-,26+,28-,29+/m1/s1
InChIKeyUQSMZCYYNIALNN-OSJJDKCPSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
11-acetoxy-3beta,6alpha-dihydroxy-24-methyl-27-nor-9,11-seco-5alpha-cholesta-7,22E-dien-9-one. (CHEBI:168087) is a monoterpenoid (CHEBI:25409)
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-[(E,2R)-5-methylhept-3-en-2-yl]cyclopentyl]ethyl acetate
Manual XrefsDatabases
LMST01031102LIPID MAPS
24622833ChemSpider