Met005886: Abelioside A

Metabolite Information

Name

Abelioside A

IUPAC Name

[(4aR,6S,7R,7aR)-7-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-6-yl] (2S,3R,4S)-3-ethenyl-4-(2-oxoethyl)-2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate

Molecular Formula

C25H34O12

Molecular Weight

526.5

Exact Mass

526.2050265

SMILES

CC1C(CC2C1COC(=O)C2)OC(=O)C3=COC(C(C3CC=O)C=C)OC4C(C(C(C(O4)CO)O)O)O

InChIKey

FOKXJCYJZHFCPG-HYNXHOCESA-N

InChI

InChI=1S/C25H34O12/c1-3-13-14(4-5-26)16(23(32)35-17-6-12-7-19(28)33-9-15(12)11(17)2)10-34-24(13)37-25-22(31)21(30)20(29)18(8-27)36-25/h3,5,10-15,17-18,20-22,24-25,27,29-31H,1,4,6-9H2,2H3/t11-,12-,13-,14+,15+,17+,18-,20-,21+,22+,24+,25+/m1/s1