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	LMGL03019K8M
Common Name	TG(12:0/14:1(9Z)/13:0)
Systematic Name	1-dodecanoyl-2-(9Z-tetradecenoyl)-3-tridecanoyl-sn-glycerol
Synonyms	TG(39:1); TG(12:0_13:0_14:1)
Exact Mass	678.5798 (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	C42H78O6
Category	Glycerolipids [GL]
Main Class	Triradylglycerols [GL03]
Sub Class	Triacylglycerols [GL0301]
PubChem Compound ID (CID)	-
InChIKey	PGUBRETYZPYIEL-IVHBVSSBSA-N
InChI	InChI=1S/C42H78O6/c1-4-7-10-13-16-19-21-24-27-30-33-36-42(45)48-39(37-46-40(43)3 4-31-28-25-22-18-15-12-9-6-3)38-47-41(44)35-32-29-26-23-20-17-14-11-8-5-2/h13,16 ,39H,4-12,14-15,17-38H2,1-3H3/b16-13-/t39-/m1/s1
SMILES	C(OC(=O)CCCCCCCCCCCC)[C@]([H])(OC(CCCCCCC/C=C\CCCC)=O)COC(CCCCCCCCCCC)=O
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)