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CHEBI:211450 - Aspergimarin C

ChEBI IDCHEBI:211450
ChEBI NameAspergimarin C
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SubmitterMetaboLights
DownloadsMolfile
FormulaC20H28O8
Net Charge0
Average Mass396.436
Monoisotopic Mass396.17842
SMILESC[C@@H](CCC[C@@H]1Cc2c(O)ccc(O)c2C(=O)O1)OC(=O)C[C@](C)(O)CCO
InChIInChI=1S/C20H28O8/c1-12(27-17(24)11-20(2,26)8-9-21)4-3-5-13-10-14-15(22)6-7-16(23)18(14)19(25)28-13/h6-7,12-13,21-23,26H,3-5,8-11H2,1-2H3/t12-,13+,20+/m0/s1
InChIKeyYLGGKUNRZWXPJM-MRRFBWAASA-N
Species of MetaboliteComponentSourceComments
Aspergillus (ncbitaxon:5052) - PubMed (31921029)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
Aspergimarin C (CHEBI:211450) is a hydroxybenzoic acid (CHEBI:24676)
IUPAC Name 
[(2S)-5-[(3R)-5,8-dihydroxy-1-oxo-3,4-dihydroisochromen-3-yl]pentan-2-yl] (3R)-3,5-dihydroxy-3-methylpentanoate
Manual XrefsDatabases
81363684ChemSpider