crocin

Chemical Formula:

C₄₄H₆₄O₂₄

Molecular Weight:

976.975 Daltons

Monoisotopic Mass:

976.3787529848 Daltons

SMILES:

CC(=CC=CC=C(C)C=CC=C(C)C(=O)OC1(C(C(C(C(O1)COC2(C(C(O)C(C(CO)O2)O)O))O)O)O))C=CC=C(C)C(=O)OC3(OC(C(C(C3O)O)O)COC4(C(C(O)C(C(CO)O4)O)O))

InChI:

1S/C44H64O24/c1-19(11-7-13-21(3)39(59)67-43-37(57)33(53)29(49)25(65-43)17-61-41-35(55)31(51)27(47)23(15-45)63-41)9-5-6-10-20(2)12-8-14-22(4)40(60)68-44-38(58)34(54)30(50)26(66-44)18-62-42-36(56)32(52)28(48)24(16-46)64-42/h5-14,23-38,41-58H,15-18H2,1-4H3/b6-5+,11-7+,12-8+,19-9+,20-10+,21-13+,22-14+/t23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35-,36-,37-,38-,41-,42-,43+,44+/m1/s1

InChIKey:

SEBIKDIMAPSUBY-RTJKDTQDSA-N

Synonyms

crocetin digentiobiosyl ester

Databases

MetaCyc: CPD-8666

ChEBI: 79068

HMDB: HMDB02398

ChemSpider: 4444645

PubChem (CID): 5281233

KEGG: C08589

Seed: cpd05496

MetaNetX: MNXM11203