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CHEBI:218803 - Purpactin B

ChEBI IDCHEBI:218803
ChEBI NamePurpactin B
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SubmitterMetaboLights
DownloadsMolfile
FormulaC23H26O7
Net Charge0
Average Mass414.454
Monoisotopic Mass414.16785
SMILESCOc1c(C(CC(C)C)OC(C)=O)ccc2c1C(=O)C1(O2)C(=O)C=C(C)C=C1CO
InChIInChI=1S/C23H26O7/c1-12(2)8-18(29-14(4)25)16-6-7-17-20(21(16)28-5)22(27)23(30-17)15(11-24)9-13(3)10-19(23)26/h6-7,9-10,12,18,24H,8,11H2,1-5H3
InChIKeyCQBZGPJDYMTTCO-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Talaromyces purpureogenus (ncbitaxon:1266744) - PubMed (2010354)
ChEBI Ontology
Outgoing Relation(s)
Purpactin B (CHEBI:218803) is a benzofurans (CHEBI:35259)
IUPAC Name 
[1-[1'-(hydroxymethyl)-4-methoxy-3'-methyl-3,5'-dioxospiro[1-benzouran-2,6'-cyclohexa-1,3-diene]-5-yl]-3-methylbutyl] acetate
Manual XrefsDatabases
169686ChemSpider