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CHEBI:216226 - Phomopchalasin C

ChEBI IDCHEBI:216226
ChEBI NamePhomopchalasin C
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SubmitterMetaboLights
DownloadsMolfile
FormulaC30H39NO6
Net Charge0
Average Mass509.643
Monoisotopic Mass509.27774
SMILESCC(=O)O[C@@H]1/C=C/[C@](C)(O)C[C@@H](C)C/C=C/[C@H]2[C@H](OO)C(C)=C(C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@@]123
InChIInChI=1S/C30H39NO6/c1-18-10-9-13-23-27(37-35)20(3)19(2)26-24(16-22-11-7-6-8-12-22)31-28(33)30(23,26)25(36-21(4)32)14-15-29(5,34)17-18/h6-9,11-15,18,23-27,34-35H,10,16-17H2,1-5H3,(H,31,33)/b13-9+,15-14+/t18-,23-,24-,25+,26-,27+,29-,30+/m0/s1
InChIKeyUCINNLJASWRMOG-WQNUPBJZSA-N
Species of MetaboliteComponentSourceComments
Phomopsisspecies shj2 (ncbitaxon:1805828) - PubMed (26881701)
ChEBI Ontology
Outgoing Relation(s)
Phomopchalasin C (CHEBI:216226) is a isoindoles (CHEBI:24897)
IUPAC Name 
[(1R,2R,3E,5R,7S,9E,11R,12S,15R,16S)-16-benzyl-12-hydroperoxy-5-hydroxy-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,13-trien-2-yl] acetate
Manual XrefsDatabases
78441748ChemSpider