Met009724: Juncin I

Metabolite Information

Name

Juncin I

IUPAC Name

[(1S,2S,3R,4R,7R,8E,10Z,12S,13S,14R,15R,16R,17R)-2,12,14,16-tetraacetyloxy-9-(acetyloxymethyl)-3-hydroxy-4,13-dimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-15-yl] 3-methylbutanoate

Molecular Formula

C35H46O16

Molecular Weight

722.7

Exact Mass

722.2785854

SMILES

CC1C(=O)OC2C1(C(C3C(C(C=CC(=C2)COC(=O)C)OC(=O)C)(C(C(C(C34CO4)OC(=O)C)OC(=O)CC(C)C)OC(=O)C)C)OC(=O)C)O

InChIKey

FSBIXPFPBXUGFK-KYZLAVBHSA-N

InChI

InChI=1S/C35H46O16/c1-16(2)12-26(41)51-27-29(47-20(6)38)33(9)24(46-19(5)37)11-10-23(14-44-18(4)36)13-25-35(43,17(3)32(42)50-25)31(49-22(8)40)28(33)34(15-45-34)30(27)48-21(7)39/h10-11,13,16-17,24-25,27-31,43H,12,14-15H2,1-9H3/b11-10-,23-13+/t17-,24-,25+,27+,28+,29-,30+,31-,33+,34-,35+/m0/s1