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CHEBI:168252 - 11-acetoxy-3beta,6alpha-dihydroxy-24-methylene-9,11-seco-5alpha-cholesta-7,22E-dien-9-one.

ChEBI IDCHEBI:168252
ChEBI Name11-acetoxy-3beta,6alpha-dihydroxy-24-methylene-9,11-seco-5alpha-cholesta-7,22E-dien-9-one.
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC30H48O5
Net Charge0
Average Mass488.709
Monoisotopic Mass488.35017
SMILES[H][C@]1([C@H](C)CCC(=C)C(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/C30H48O5/c1-18(2)19(3)8-9-20(4)24-10-11-25(29(24,6)14-15-35-21(5)31)23-17-27(33)26-16-22(32)12-13-30(26,7)28(23)34/h17-18,20,22,24-27,32-33H,3,8-16H2,1-2,4-7H3/t20-,22+,24-,25+,26-,27+,29-,30+/m1/s1
InChIKeyOXUORJYMAXIVJG-QWJARAQCSA-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-methylene-9,11-seco-5alpha-cholesta-7,22E-dien-9-one. (CHEBI:168252) is a ergostanoid (CHEBI:50403)
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-methyl-5-methylideneheptan-2-yl]cyclopentyl]ethyl acetate
Manual XrefsDatabases
24625660ChemSpider
LMST01031103LIPID MAPS