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CHEBI:216220 - Phomopchalasin A

ChEBI IDCHEBI:216220
ChEBI NamePhomopchalasin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H37NO4
Net Charge0
Average Mass451.607
Monoisotopic Mass451.27226
SMILESC=C1[C@@H](C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@@]23[C@@H]([C@@H]2[C@H](C=C(C)C[C@@H](C)C[C@H]2O)[C@H]3O)[C@@H]1O
InChIInChI=1S/C28H37NO4/c1-14-10-15(2)12-21(30)22-19(11-14)26(32)28-23(16(3)17(4)25(31)24(22)28)20(29-27(28)33)13-18-8-6-5-7-9-18/h5-9,11,15-16,19-26,30-32H,4,10,12-13H2,1-3H3,(H,29,33)/t15-,16-,19+,20+,21-,22-,23+,24+,25-,26-,28-/m1/s1
InChIKeyJVLHNUNFFFDFDT-XIHPKKOBSA-N
Species of MetaboliteComponentSourceComments
Phomopsisspecies shj2 (ncbitaxon:1805828) - PubMed (26881701)
ChEBI Ontology
Outgoing Relation(s)
Phomopchalasin A (CHEBI:216220) is a isoindoles (CHEBI:24897)
IUPAC Name 
(1R,2R,3S,7R,9R,10S,11R,12S,14S,15R,16S)-16-benzyl-2,9,12-trihydroxy-5,7,14-trimethyl-13-methylidene-17-azatetracyclo[9.7.0.01,15.03,10]octadec-4-en-18-one