β-D-gentiobiosyl β-D-glucosyl crocetin

Chemical Formula:

C₃₈H₅₄O₁₉

Molecular Weight:

814.833 Daltons

Monoisotopic Mass:

814.3259295533 Daltons

SMILES:

CC(C=CC=C(C)C(=O)OC1(C(C(O)C(C(O1)CO)O)O))=CC=CC=C(C)C=CC=C(C)C(=O)OC2(OC(C(C(C2O)O)O)COC3(C(C(O)C(C(CO)O3)O)O))

InChI:

1S/C38H54O19/c1-18(11-7-13-20(3)34(50)56-37-32(48)29(45)26(42)23(16-40)54-37)9-5-6-10-19(2)12-8-14-21(4)35(51)57-38-33(49)30(46)27(43)24(55-38)17-52-36-31(47)28(44)25(41)22(15-39)53-36/h5-14,22-33,36-49H,15-17H2,1-4H3/b6-5+,11-7+,12-8+,18-9+,19-10+,20-13+,21-14+/t22-,23-,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,36-,37+,38+/m1/s1

InChIKey:

CZSBHMFVVLYIQQ-DRVLGOCHSA-N

Synonyms

crocetin gentiobiosylglucosyl ester
Crocin II
Corcin-2
Tricrocin

Databases

MetaCyc: CPD-8665

HMDB: HMDB02376

ChEBI: 62771

KEGG: C17513

PubChem (CID): 9940690

Seed: cpd17638

MetaNetX: MNXM3929