Met006336: 3'-Hydroxymethylrocaglate

Metabolite Information

Name

3'-Hydroxymethylrocaglate

IUPAC Name

methyl (1R,2R,3S,3aR,8bR)-1,8b-dihydroxy-3a-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate

Molecular Formula

C28H28O9

Molecular Weight

508.5

Exact Mass

508.1733325

SMILES

COC1=C(C=C(C=C1)C23C(C(C(C2(C4=C(O3)C=C(C=C4OC)OC)O)O)C(=O)OC)C5=CC=CC=C5)O

InChIKey

MKTMWKCGQTXSNC-JGCYXCAYSA-N

InChI

InChI=1S/C28H28O9/c1-33-17-13-20(35-3)24-21(14-17)37-28(16-10-11-19(34-2)18(29)12-16)23(15-8-6-5-7-9-15)22(26(31)36-4)25(30)27(24,28)32/h5-14,22-23,25,29-30,32H,1-4H3/t22-,23-,25-,27-,28+/m1/s1