Met001603: Granaxylocarpin A

Metabolite Information

Name

Granaxylocarpin A

IUPAC Name

[(1R,3R,4R)-6-[(R)-acetyloxy-[(1R,5R,8aR)-1-(furan-3-yl)-5-hydroxy-8a-methyl-3,6-dioxo-7,8-dihydro-1H-isochromen-5-yl]methyl]-3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-5-oxocyclohexyl] 2-methylbutanoate

Molecular Formula

C34H44O12

Molecular Weight

644.7

Exact Mass

644.2832768

SMILES

CCC(C)C(=O)OC1C(C(=O)C(C(C1(C)C)CC(=O)OC)C)C(C2(C(=O)CCC3(C2=CC(=O)OC3C4=COC=C4)C)O)OC(=O)C

InChIKey

WLGITUVANAQCQM-CZXGELTISA-N

InChI

InChI=1S/C34H44O12/c1-9-17(2)31(40)46-29-26(27(39)18(3)21(32(29,5)6)14-24(37)42-8)30(44-19(4)35)34(41)22-15-25(38)45-28(20-11-13-43-16-20)33(22,7)12-10-23(34)36/h11,13,15-18,21,26,28-30,41H,9-10,12,14H2,1-8H3/t17?,18-,21-,26?,28+,29-,30-,33-,34+/m1/s1