methyl nogalonate

Chemical Formula:

C₂₁H₁₆O₈

Molecular Weight:

396.353 Daltons

Monoisotopic Mass:

396.0845174904 Daltons

SMILES:

CC(=O)CC(=O)C1(=C(CC(OC)=O)C=C2(C(=C(O)1)C(=O)C3(=C(C(=O)2)C=CC=C(O)3)))

InChI:

1S/C21H16O8/c1-9(22)6-14(24)16-10(8-15(25)29-2)7-12-18(20(16)27)21(28)17-11(19(12)26)4-3-5-13(17)23/h3-5,7,23,27H,6,8H2,1-2H3

InChIKey:

QBPKMZSXGLNWOB-UHFFFAOYSA-N

Synonyms

nogalonic acid methyl ester
methyl [4,5-dihydroxy-9,10-dioxo-3-(3-oxobutanoyl)-9,10-dihydroanthracen-2-yl]acetate

Databases

MetaCyc: CPD-15806

KEGG: C12415

PubChem (CID): 443820

Seed: cpd13429

MetaNetX: MNXM5244

ChEBI: 31916