β-D-gentiobiosyl crocetin

Chemical Formula:

C₃₂H₄₃O₁₄

Molecular Weight:

651.683 Daltons

Monoisotopic Mass:

652.2731061218 Daltons

SMILES:

CC(C=CC=C(C)C(=O)[O-])=CC=CC=C(C)C=CC=C(C)C(=O)OC1(OC(C(C(C1O)O)O)COC2(C(C(O)C(C(CO)O2)O)O))

InChI:

1S/C32H44O14/c1-17(11-7-13-19(3)29(40)41)9-5-6-10-18(2)12-8-14-20(4)30(42)46-32-28(39)26(37)24(35)22(45-32)16-43-31-27(38)25(36)23(34)21(15-33)44-31/h5-14,21-28,31-39H,15-16H2,1-4H3,(H,40,41)/p-1/b6-5+,11-7+,12-8+,17-9+,18-10+,19-13+,20-14+/t21-,22-,23-,24-,25+,26+,27-,28-,31-,32+/m1/s1

InChIKey:

VULLCGFNYWDRHL-YJOFKXFJSA-M

Synonyms

crocetin monogentiobiosyl ester

Databases

MetaCyc: CPD-8664

ChEBI: 62770

PubChem (CID): 25246166

Seed: cpd21110

MetaNetX: MNXM4484

KEGG: C19869