Met002174: Arabelline

Metabolite Information

Name

Arabelline

IUPAC Name

9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-3H-benzo[f][2]benzofuran-1-one

Molecular Formula

C32H34O16

Molecular Weight

674.6

Exact Mass

674.184685

SMILES

COC1=C(C=C2C(=C1)C(=C3C(=C2OC4C(C(C(C(O4)COC5C(C(C(CO5)O)O)O)O)O)O)COC3=O)C6=CC7=C(C=C6)OCO7)OC

InChIKey

FQMUJJZFGOZSSZ-CCCWDYDVSA-N

InChI

InChI=1S/C32H34O16/c1-40-18-6-13-14(7-19(18)41-2)29(15-8-42-30(39)23(15)22(13)12-3-4-17-20(5-12)46-11-45-17)48-32-28(38)26(36)25(35)21(47-32)10-44-31-27(37)24(34)16(33)9-43-31/h3-7,16,21,24-28,31-38H,8-11H2,1-2H3/t16-,21+,24-,25+,26-,27+,28+,31-,32-/m0/s1