O-sinapoylglucarate

Chemical Formula:

C₁₇H₁₈O₁₂

Molecular Weight:

414.322 Daltons

Monoisotopic Mass:

416.0954761072 Daltons

SMILES:

COC1(C(O)=C(OC)C=C(C=1)C=CC(=O)OC(C(=O)[O-])C(O)C(O)C(O)C(=O)[O-])

InChI:

1S/C17H20O12/c1-27-8-5-7(6-9(28-2)11(8)19)3-4-10(18)29-15(17(25)26)13(21)12(20)14(22)16(23)24/h3-6,12-15,19-22H,1-2H3,(H,23,24)(H,25,26)/p-2/b4-3+/t12-,13-,14-,15+/m0/s1

InChIKey:

XQQYFEOTBHJJDK-GRRSETRSSA-L

Synonyms

6-[4-(2-carboxyvinyl)-2,6-dimethoxy-phenoxy]-2,3,4,5- tetrahydroxy-6-oxo-hexanoic acid

Databases

MetaCyc: O-SINAPOYLGLUCARATE

ChEBI: 58793

PubChem (CID): 45479593

KEGG: C02866

Seed: cpd01842

MetaNetX: MNXM5479