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CHEBI:222194 - Phomopsichalasin D

ChEBI IDCHEBI:222194
ChEBI NamePhomopsichalasin D
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC30H37NO6
Net Charge0
Average Mass507.627
Monoisotopic Mass507.26209
SMILESCC(=O)O[C@@H]1/C=C/[C@](C)(O)C[C@@H](C)C/C=C/[C@H]2C=C(C(=O)O)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@]321
InChIInChI=1S/C30H37NO6/c1-18-9-8-12-22-16-23(27(33)34)19(2)26-24(15-21-10-6-5-7-11-21)31-28(35)30(22,26)25(37-20(3)32)13-14-29(4,36)17-18/h5-8,10-14,16,18-19,22,24-26,36H,9,15,17H2,1-4H3,(H,31,35)(H,33,34)/b12-8+,14-13+/t18-,19+,22-,24-,25+,26-,29-,30+/m0/s1
InChIKeyXOAQRSFHWAISAM-PIMSDUFMSA-N
Species of MetaboliteComponentSourceComments
Phomopsisspecies xy21 (ncbitaxon:2019965) - DOI (10.1016/j.phytol.2016.07.027)
ChEBI Ontology
Outgoing Relation(s)
Phomopsichalasin D (CHEBI:222194) is a isoindoles (CHEBI:24897)
IUPAC Name 
(1S,2R,3E,5R,7S,9E,11S,14S,15R,16S)-2-acetyloxy-16-benzyl-5-hydroxy-5,7,14-trimethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-13-carboxylic acid
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60597165ChemSpider