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	LMGL0301ABML
Common Name	TG(15:1(9Z)/12:0/15:0)
Systematic Name	1-(9Z-pentadecenoyl)-2-dodecanoyl-3-pentadecanoyl-sn-glycerol
Synonyms	TG(42:1); TG(12:0_15:0_15:1)
Exact Mass	720.6268 (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	C45H84O6
Category	Glycerolipids [GL]
Main Class	Triradylglycerols [GL03]
Sub Class	Triacylglycerols [GL0301]
PubChem Compound ID (CID)	-
InChIKey	XKIATLOCAHZLDE-YTLLSQCFSA-N
InChI	InChI=1S/C45H84O6/c1-4-7-10-13-16-19-21-23-26-28-31-34-37-43(46)49-40-42(51-45(4 8)39-36-33-30-25-18-15-12-9-6-3)41-50-44(47)38-35-32-29-27-24-22-20-17-14-11-8-5 -2/h16,19,42H,4-15,17-18,20-41H2,1-3H3/b19-16-/t42-/m1/s1
SMILES	C(OC(=O)CCCCCCCCCCCCCC)[C@]([H])(OC(CCCCCCCCCCC)=O)COC(CCCCCCC/C=C\CCCCC)=O
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)