Analyte Name

Isoacteoside-13C3

Molecular Formula

13C3 C26 H36 O15

Molecular Weight

627.565

Accurate Mass

627.215

SMILES

C[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](CO[13C](=O)\[13CH]=[13CH]\c3ccc(O)c(O)c3)O[C@H](OCCc4ccc(O)c(O)c4)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

InChI

InChI=1S/C29H36O15/c1-13-22(35)24(37)25(38)29(42-13)44-27-23(36)20(12-41-21(34)7-4-14-2-5-16(30)18(32)10-14)43-28(26(27)39)40-9-8-15-3-6-17(31)19(33)11-15/h2-7,10-11,13,20,22-33,35-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25-,26+,27-,28+,29+/m1/s1/i4+1,7+1,21+1

IUPAC

[(2S,3S,4R,5S,6S)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)(1,2,3-13C3)prop-2-enoate

SIL Type

Carbon

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat