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CHEBI:210023 - Sorghumflavin A

ChEBI IDCHEBI:210023
ChEBI NameSorghumflavin A
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SubmitterMetaboLights
DownloadsMolfile
FormulaC22H34O6
Net Charge0
Average Mass394.508
Monoisotopic Mass394.23554
SMILESCCCCC(=O)[C@H]1C(=O)O[C@]2(C)C(=O)C3CO[C@@H](CCC(C)C)[C@@H](O)C3CC12
InChIInChI=1S/C22H34O6/c1-5-6-7-16(23)18-15-10-13-14(20(25)22(15,4)28-21(18)26)11-27-17(19(13)24)9-8-12(2)3/h12-15,17-19,24H,5-11H2,1-4H3/t13?,14?,15?,17-,18-,19-,22-/m0/s1
InChIKeyNUKSXBQXIWCMAT-VILKXULASA-N
Species of MetaboliteComponentSourceComments
Monascus (ncbitaxon:5097) - PubMed (23432151)
ChEBI Ontology
Outgoing Relation(s)
Sorghumflavin A (CHEBI:210023) is a carboxylic ester (CHEBI:33308)
Sorghumflavin A (CHEBI:210023) is a ketone (CHEBI:17087)
IUPAC Name 
(3S,5S,6S,9aS)-5-hydroxy-9a-methyl-6-(3-methylbutyl)-3-pentanoyl-3,3a,4,4a,5,6,8,8a-octahydrouro[3,2-g]isochromene-2,9-dione
Manual XrefsDatabases
78445428ChemSpider