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CHEBI:183047 - Ximaosteroid B

ChEBI IDCHEBI:183047
ChEBI NameXimaosteroid B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC26H40O3
Net Charge0
Average Mass400.603
Monoisotopic Mass400.29775
SMILES[H][C@@]12C[C@H](CC(C)=O)[C@@]3([H])C[C@@H](OC(C)=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](C=C)CC[C@@]21[H]
InChIInChI=1S/C26H40O3/c1-6-19-7-8-22-21-14-18(13-16(2)27)24-15-20(29-17(3)28)9-11-26(24,5)23(21)10-12-25(19,22)4/h6,18-24H,1,7-15H2,2-5H3/t18-,19-,20-,21-,22-,23-,24+,25+,26+/m0/s1
InChIKeyWCCDJKJOBCIYJT-SMKAPGMPSA-N
Species of MetaboliteComponentSourceComments
Rattus norvegicus (ncbitaxon:10116) Esophagus (BTO:0000959) MetaboLights (MTBLS3014)
ChEBI Ontology
Outgoing Relation(s)
Ximaosteroid B (CHEBI:183047) is a steroid ester (CHEBI:47880)
IUPAC Name 
[(3S,5R,6R,8S,9S,10S,13R,14S,17R)-17-ethenyl-10,13-dimethyl-6-(2-oxopropyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
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