Met008948: Sibiricose A4

Metabolite Information

Name

Sibiricose A4

IUPAC Name

[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

Molecular Formula

C34H42O19

Molecular Weight

754.7

Exact Mass

754.2320291

SMILES

COC1=CC(=CC(=C1O)OC)C=CC(=O)OC2C(OC(C(C2O)O)OC3(C(C(C(O3)CO)O)OC(=O)C=CC4=CC(=C(C(=C4)OC)O)OC)CO)CO

InChIKey

HDKAQDYJCHFCIH-KEVYWWLWSA-N

InChI

InChI=1S/C34H42O19/c1-45-18-9-16(10-19(46-2)26(18)40)5-7-24(38)50-31-23(14-36)49-33(30(44)29(31)43)53-34(15-37)32(28(42)22(13-35)52-34)51-25(39)8-6-17-11-20(47-3)27(41)21(12-17)48-4/h5-12,22-23,28-33,35-37,40-44H,13-15H2,1-4H3/b7-5+,8-6+/t22-,23-,28-,29-,30-,31-,32+,33-,34+/m1/s1