Met009581: Cimiracemoside O

Metabolite Information

Name

Cimiracemoside O

IUPAC Name

[(1R,1'R,3'R,4R,4'R,5S,5'R,6'R,10'S,12'S,13'S,16'R,18'S,21'R)-18'-[(2S,3R,4R,5R)-5-acetyloxy-3,4-dihydroxyoxan-2-yl]oxy-2-hydroxy-1,4',6',12',17',17'-hexamethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-3'-yl] acetate

Molecular Formula

C39H58O12

Molecular Weight

718.9

Exact Mass

718.3928273

SMILES

CC1CC2(C3C(O3)(C(O2)O)C)OC4C1C5(C(CC67CC68CCC(C(C8CCC7C5(C4)C)(C)C)OC9C(C(C(CO9)OC(=O)C)O)O)OC(=O)C)C

InChIKey

PGTPUTFNHDMKJT-YNHOCJQGSA-N

InChI

InChI=1S/C39H58O12/c1-18-13-39(31-36(8,50-31)32(44)51-39)49-21-14-34(6)24-10-9-23-33(4,5)25(48-30-29(43)28(42)22(16-45-30)46-19(2)40)11-12-37(23)17-38(24,37)15-26(47-20(3)41)35(34,7)27(18)21/h18,21-32,42-44H,9-17H2,1-8H3/t18-,21+,22-,23+,24+,25+,26-,27+,28+,29-,30+,31+,32?,34+,35-,36-,37-,38+,39-/m1/s1