1,2-di-O-sinapoyl-β-D-glucose

Chemical Formula:

C₂₈H₃₂O₁₄

Molecular Weight:

592.552 Daltons

Monoisotopic Mass:

592.1792057366 Daltons

SMILES:

COC3(=CC(C=CC(OC2(C(OC(C=CC1(=CC(OC)=C(C(OC)=C1)O))=O)OC(CO)C(C2O)O))=O)=CC(OC)=C(O)3)

InChI:

1S/C28H32O14/c1-36-16-9-14(10-17(37-2)23(16)32)5-7-21(30)41-27-26(35)25(34)20(13-29)40-28(27)42-22(31)8-6-15-11-18(38-3)24(33)19(12-15)39-4/h5-12,20,25-29,32-35H,13H2,1-4H3/b7-5+,8-6+/t20-,25-,26+,27-,28+/m1/s1

InChIKey:

KQDOTXAUJBODDM-STUNQXDBSA-N

Synonyms

1,2-bis-O-sinapoyl-β-D-glucoside

Databases

MetaCyc: 12-BIS-O-SINAPOYL-BETA-D-GLUCOSIDE

ChemSpider: 4444262

PubChem (CID): 5280665

ChEBI: 27993

KEGG: C04275

Seed: cpd02622

MetaNetX: MNXM4216