CHEBI:210023 - Sorghumflavin A

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Sorghumflavin A
ChEBI ID CHEBI:210023
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C22H34O6
Net Charge 0
Average Mass 394.508
Monoisotopic Mass 394.23554
InChI InChI=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
InChIKey NUKSXBQXIWCMAT-VILKXULASA-N
SMILES O=C1[C@]2(OC(=O)[C@@H](C2CC3C1CO[C@H]([C@H]3O)CCC(C)C)C(=O)CCCC)C
Metabolite of Species Details
Monascus (NCBI:txid5097) See: PubMed
ChEBI Ontology
Outgoing 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 Xref Database
78445428 ChemSpider
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