Met007999: 4'-Deoxykanokoside C

Metabolite Information

Name

4'-Deoxykanokoside C

IUPAC Name

[(1S,2S,4S,5S,6S,7S)-10-[[(2R,3R,4S,6S)-3,4-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-5-hydroxy-5-(hydroxymethyl)-3,8-dioxatricyclo[4.4.0.02,4]dec-9-en-7-yl] 3-methylbutanoate

Molecular Formula

C27H42O16

Molecular Weight

622.6

Exact Mass

622.2472853

SMILES

CC(C)CC(=O)OC1C2C(C3C(C2(CO)O)O3)C(=CO1)COC4C(C(CC(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O

InChIKey

WNZZSOHZUPLGJX-QPXDBJIGSA-N

InChI

InChI=1S/C27H42O16/c1-10(2)3-15(31)42-24-17-16(22-23(43-22)27(17,36)9-29)11(6-37-24)7-38-25-18(32)13(30)4-12(40-25)8-39-26-21(35)20(34)19(33)14(5-28)41-26/h6,10,12-14,16-26,28-30,32-36H,3-5,7-9H2,1-2H3/t12-,13-,14+,16+,17+,18+,19+,20-,21+,22-,23-,24-,25+,26+,27+/m0/s1