Met004956: Chalcomycin B

Metabolite Information

Name

Chalcomycin B

IUPAC Name

[(2R,3R,4R,5R,6R)-6-[[(6E,14E)-12-hydroxy-9-[(2R,3S,4R,6S)-4-methoxy-6-methyl-3-propanoyloxyoxan-2-yl]oxy-3,8,10,12-tetramethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-dien-2-yl]methoxy]-4,5-dimethoxy-2-methyloxan-3-yl] propanoate

Molecular Formula

C41H64O16

Molecular Weight

812.9

Exact Mass

812.419436

SMILES

CCC(=O)OC1C(OC(C(C1OC)OC)OCC2C(OC(=O)C=CC(C(C(CC(C(=O)C=CC3C2O3)(C)O)C)OC4C(C(CC(O4)C)OC)OC(=O)CC)C)C)C

InChIKey

XJSZDFPQEHXXEE-JJCJSHEMSA-N

InChI

InChI=1S/C41H64O16/c1-12-30(43)55-34-25(7)53-39(38(49-11)37(34)48-10)50-20-26-24(6)52-32(45)17-14-21(3)33(22(4)19-41(8,46)29(42)16-15-27-35(26)54-27)57-40-36(56-31(44)13-2)28(47-9)18-23(5)51-40/h14-17,21-28,33-40,46H,12-13,18-20H2,1-11H3/b16-15+,17-14+/t21?,22?,23-,24?,25+,26?,27?,28+,33?,34+,35?,36-,37+,38+,39+,40+,41?/m0/s1