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	LMGL03019RRR
Common Name	TG(13:0/18:2(2E,4E)/12:0)
Systematic Name	1-tridecanoyl-2-(2E,4E-octadecadienoyl)-3-dodecanoyl-sn-glycerol
Synonyms	TG(43:2); TG(12:0_13:0_18:2)
Exact Mass	732.6268 (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	C46H84O6
Category	Glycerolipids [GL]
Main Class	Triradylglycerols [GL03]
Sub Class	Triacylglycerols [GL0301]
PubChem Compound ID (CID)	-
InChIKey	VDOODQFTYTYLTG-DERIHHJNSA-N
InChI	InChI=1S/C46H84O6/c1-4-7-10-13-16-19-21-22-23-24-25-28-31-34-37-40-46(49)52-43(4 1-50-44(47)38-35-32-29-26-18-15-12-9-6-3)42-51-45(48)39-36-33-30-27-20-17-14-11- 8-5-2/h31,34,37,40,43H,4-30,32-33,35-36,38-39,41-42H2,1-3H3/b34-31+,40-37+/t43-/ m0/s1
SMILES	C(OC(=O)CCCCCCCCCCC)[C@]([H])(OC(/C=C/C=C/CCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCC)=O
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)