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CHEBI:217738 - Sclerotionigrin A

ChEBI IDCHEBI:217738
ChEBI NameSclerotionigrin A
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SubmitterMetaboLights
DownloadsMolfile
FormulaC29H37NO3
Net Charge0
Average Mass447.619
Monoisotopic Mass447.27734
SMILESCC1=C[C@H]2/C=C/C[C@@H](C)CCCC/C=C/C(=O)O[C@@]23C(=O)N[C@H](Cc2ccccc2)[C@@H]3[C@H]1C
InChIInChI=1S/C29H37NO3/c1-20-12-7-4-5-10-17-26(31)33-29-24(16-11-13-20)18-21(2)22(3)27(29)25(30-28(29)32)19-23-14-8-6-9-15-23/h6,8-11,14-18,20,22,24-25,27H,4-5,7,12-13,19H2,1-3H3,(H,30,32)/b16-11+,17-10+/t20-,22-,24+,25+,27-,29-/m0/s1
InChIKeyIDNSJJJVLRLOMH-SOAUQYFUSA-N
Species of MetaboliteComponentSourceComments
Aspergillus sclerotioniger (ncbitaxon:319627) - PubMed (25006786)
ChEBI Ontology
Outgoing Relation(s)
Sclerotionigrin A (CHEBI:217738) is a isoindoles (CHEBI:24897)
IUPAC Name 
(1S,4E,10S,12E,14R,17R,18S,19R)-19-benzyl-10,16,17-trimethyl-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12,15-triene-3,21-dione
Manual XrefsDatabases
78440502ChemSpider