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CHEBI:216214 - Phomopchalasin B

ChEBI IDCHEBI:216214
ChEBI NamePhomopchalasin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H35NO4
Net Charge0
Average Mass449.591
Monoisotopic Mass449.25661
SMILESC=C1[C@@H](C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23[C@H](O)[C@H](O)[C@H]2C(C)=C[C@@H](C)C[C@H]4O[C@H]1[C@@H]3C42
InChIInChI=1S/C28H35NO4/c1-13-10-14(2)20-21-19(11-13)33-25-16(4)15(3)22-18(12-17-8-6-5-7-9-17)29-27(32)28(22,23(21)25)26(31)24(20)30/h5-10,13,15,18-26,30-31H,4,11-12H2,1-3H3,(H,29,32)/t13-,15-,18+,19-,20+,21?,22+,23+,24-,25-,26-,28-/m1/s1
InChIKeyMLMRFXVBCDFIAD-LTMHNWRYSA-N
Species of MetaboliteComponentSourceComments
Phomopsisspecies shj2 (ncbitaxon:1805828) - PubMed (26881701)
ChEBI Ontology
Outgoing Relation(s)
Phomopchalasin B (CHEBI:216214) is a isoindoles (CHEBI:24897)
IUPAC Name 
(1S,3S,4R,5S,8R,9S,10R,11R,14S,16R,18R)-5-benzyl-9,10-dihydroxy-3,12,14-trimethyl-2-methylidene-19-oxa-6-azapentacyclo[14.2.1.04,8.08,18.011,17]nonadec-12-en-7-one
Manual XrefsDatabases
78441746ChemSpider