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CHEBI:216966 - Phomopsisin A

ChEBI IDCHEBI:216966
ChEBI NamePhomopsisin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC22H32N2O5
Net Charge0
Average Mass404.507
Monoisotopic Mass404.23112
SMILESCC(C)C[C@@H]1NC(=O)[C@]23[C@H]1[C@H](C)[C@H]1O[C@H]1[C@@H]2/C=C/[C@@H](O)CCCC1=NO[C@]3(O)C1
InChIInChI=1S/C22H32N2O5/c1-11(2)9-16-17-12(3)18-19(28-18)15-8-7-14(25)6-4-5-13-10-21(27,29-24-13)22(15,17)20(26)23-16/h7-8,11-12,14-19,25,27H,4-6,9-10H2,1-3H3,(H,23,26)/b8-7+/t12-,14-,15-,16-,17-,18+,19-,21+,22+/m0/s1
InChIKeyZSUPQRHGMXKIMY-UOBSBNAFSA-N
Species of MetaboliteComponentSourceComments
Phomopsis (ncbitaxon:34399) - DOI (10.1016/j.tet.2020.131475)
ChEBI Ontology
Outgoing Relation(s)
Phomopsisin A (CHEBI:216966) is a isoindoles (CHEBI:24897)
IUPAC Name 
(1R,2R,5S,6R,7S,8R,10S,11R,12E,14S)-1,14-dihydroxy-7-methyl-5-(2-methylpropyl)-9,20-dioxa-4,19-diazapentacyclo[16.2.1.02,6.02,11.08,10]henicosa-12,18-dien-3-one