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CHEBI:220780 - Phenylpyropene A

ChEBI IDCHEBI:220780
ChEBI NamePhenylpyropene A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC32H38O10
Net Charge0
Average Mass582.646
Monoisotopic Mass582.24650
SMILESCC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(C)=O)[C@@]3(C)Oc4cc(-c5ccccc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(C)=O
InChIInChI=1S/C32H38O10/c1-17(33)38-16-31(5)23-15-25(40-19(3)35)32(6)28(30(23,4)13-12-24(31)39-18(2)34)27(36)26-22(42-32)14-21(41-29(26)37)20-10-8-7-9-11-20/h7-11,14,23-25,27-28,36H,12-13,15-16H2,1-6H3/t23-,24+,25+,27+,28-,30+,31+,32-/m1/s1
InChIKeyQHPKCPGUVVWHPW-QQJWEHFTSA-N
Species of MetaboliteComponentSourceComments
Penicillium (ncbitaxon:5073) - PubMed (12546421)
ChEBI Ontology
Outgoing Relation(s)
Phenylpyropene A (CHEBI:220780) is a 1-hydroxy steroid (CHEBI:71017)
IUPAC Name 
[(1S,2S,5S,6R,7R,9S,10S,18R)-5,9-diacetyloxy-18-hydroxy-2,6,10-trimethyl-16-oxo-14-phenyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl]methyl acetate
Manual XrefsDatabases
9976060ChemSpider