Met000392: (9Z,12Z)-6-formyl-2,3,3a,4,5,8,9,11a-octahydro-10-(hydroxymethyl)-3-methylene-4-(2-methyl-1-oxobutoxy)-2-oxocyclodeca[b]furan-5-yl ester 9,12-Octadecadienoic acid

Metabolite Information

Name

(9Z,12Z)-6-formyl-2,3,3a,4,5,8,9,11a-octahydro-10-(hydroxymethyl)-3-methylene-4-(2-methyl-1-oxobutoxy)-2-oxocyclodeca[b]furan-5-yl ester 9,12-Octadecadienoic acid

IUPAC Name

[(3aR,4S,5S,6Z,10Z,11aS)-6-formyl-10-(hydroxymethyl)-4-[(2R)-2-methylbutanoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] (9Z,12E)-octadeca-9,12-dienoate

Molecular Formula

C38H56O8

Molecular Weight

640.8

Exact Mass

640.3975187

SMILES

CCCCCC=CCC=CCCCCCCCC(=O)OC1C(C2C(C=C(CCC=C1C=O)CO)OC(=O)C2=C)OC(=O)C(C)CC

InChIKey

YNJVOZLZBOSBDI-LOLRTWKWSA-N

InChI

InChI=1S/C38H56O8/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-33(41)45-35-31(27-40)23-21-22-30(26-39)25-32-34(29(4)38(43)44-32)36(35)46-37(42)28(3)6-2/h10-11,13-14,23,25,27-28,32,34-36,39H,4-9,12,15-22,24,26H2,1-3H3/b11-10+,14-13-,30-25-,31-23+/t28-,32+,34-,35+,36+/m1/s1