C.p.450 monoglucoside

Chemical Formula:

C₅₆H₈₂O₇

Molecular Weight:

867.26 Daltons

Monoisotopic Mass:

866.6060549869001 Daltons

SMILES:

CC(C=CC=C(C)C=CC1(C(C)(C)C(CC=C(C)CO)CCC(C)=1))=CC=CC=C(C)C=CC=C(C)C=CC2(C(C)(C)C(CCC(C)=2)CC=C(C)COC3(OC(CO)C(O)C(O)C(O)3))

InChI:

1S/C56H82O7/c1-38(19-15-21-40(3)25-33-48-44(7)27-31-46(55(48,9)10)29-23-42(5)35-57)17-13-14-18-39(2)20-16-22-41(4)26-34-49-45(8)28-32-47(56(49,11)12)30-24-43(6)37-62-54-53(61)52(60)51(59)50(36-58)63-54/h13-26,33-34,46-47,50-54,57-61H,27-32,35-37H2,1-12H3/b14-13+,19-15+,20-16+,33-25+,34-26+,38-17+,39-18+,40-21+,41-22+,42-23+,43-24+/t46?,47?,50-,51-,52+,53-,54-/m1/s1

InChIKey:

UCVXTUCEDYVMOY-SYYFHKHZSA-N

Synonyms

C.p.450-β-D-glucoside

Databases

MetaCyc: CPD-20664

PubChem (CID): 131841533