Met007205: Ciwujianoside D2

Metabolite Information

Name

Ciwujianoside D2

IUPAC Name

[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-6-(acetyloxymethyl)-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aS,6aS,6bR,8aR,10S,12aR,14bS)-6a,9,9,12a-tetramethyl-2-methylidene-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5,6,6a,6b,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate

Molecular Formula

C53H82O22

Molecular Weight

1071.2

Exact Mass

1070.529774

SMILES

CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(=C)CC4C6=CCC7C(C6(CC5)C)CCC8C7(CCC(C8(C)C)OC9C(C(C(CO9)O)O)O)C)O)O)O)COC(=O)C)O)O)O

InChIKey

QBCOXVISDDNXBQ-SGERFESZSA-N

InChI

InChI=1S/C53H82O22/c1-22-12-15-53(17-16-51(6)25-10-11-32-50(4,5)33(73-46-40(62)35(57)29(55)19-68-46)13-14-52(32,7)26(25)8-9-27(51)28(53)18-22)49(66)75-48-42(64)38(60)36(58)30(71-48)20-69-45-43(65)39(61)44(31(72-45)21-67-24(3)54)74-47-41(63)37(59)34(56)23(2)70-47/h9,23,25-26,28-48,55-65H,1,8,10-21H2,2-7H3/t23-,25+,26-,28-,29-,30+,31+,32-,33-,34-,35-,36+,37+,38-,39+,40+,41+,42+,43+,44+,45+,46-,47-,48-,51-,52+,53-/m0/s1