In-Silico Structure database (LMISSD)

MDLMOL SDF CSV TSV MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM ID	LMGL03019A4E
Common Name	TG(10:0/17:2(9Z,12Z)/14:1(9Z))
Systematic Name	1-decanoyl-2-(9Z,12Z-heptadecadienoyl)-3-(9Z-tetradecenoyl)-sn-glycerol
Synonyms	TG(41:3); TG(10:0_14:1_17:2)
Exact Mass	702.5798 (neutral)    Calculate m/z: (Select m/z)[M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- M(neutral)
Formula	C44H78O6
Category	Glycerolipids [GL]
Main Class	Triradylglycerols [GL03]
Sub Class	Triacylglycerols [GL0301]
PubChem Compound ID (CID)	-
InChIKey	OJKJVTUUKPILMF-PZAOXLLUSA-N
InChI	InChI=1S/C44H78O6/c1-4-7-10-13-16-18-20-21-22-24-26-29-32-35-38-44(47)50-41(39-4 8-42(45)36-33-30-27-15-12-9-6-3)40-49-43(46)37-34-31-28-25-23-19-17-14-11-8-5-2/ h13-14,16-17,20-21,41H,4-12,15,18-19,22-40H2,1-3H3/b16-13-,17-14-,21-20-/t41-/m1 /s1
SMILES	C(OC(=O)CCCCCCC/C=C\CCCC)[C@]([H])(OC(CCCCCCC/C=C\C/C=C\CCCC)=O)COC(CCCCCCCCC)=O
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)