EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:203977 - Phenylpyropene E

ChEBI IDCHEBI:203977
ChEBI NamePhenylpyropene E
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC30H36O9
Net Charge0
Average Mass540.609
Monoisotopic Mass540.23593
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]1O
InChIInChI=1S/C30H36O9/c1-16(31)36-15-29(4)21-14-23(37-17(2)32)30(5)26(28(21,3)12-11-22(29)33)25(34)24-20(39-30)13-19(38-27(24)35)18-9-7-6-8-10-18/h6-10,13,21-23,25-26,33-34H,11-12,14-15H2,1-5H3/t21-,22+,23+,25+,26-,28+,29+,30-/m1/s1
InChIKeyFVPWMEUNXSTPAW-WPHYFFDCSA-N
Species of MetaboliteComponentSourceComments
Penicillium (ncbitaxon:5073) - PubMed (26058567)
ChEBI Ontology
Outgoing Relation(s)
Phenylpyropene E (CHEBI:203977) is a 1-hydroxy steroid (CHEBI:71017)
IUPAC Name 
[(1S,2S,5S,6R,7R,9S,10S,18R)-9-acetyloxy-5,18-dihydroxy-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
44210860ChemSpider