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	LMGL03049A6N
Common Name	TG(P-14:0/18:0/13:0)
Systematic Name	2-octadecanoyl-3-tridecanoyl-sn-glycerol
Synonyms	TG(P-45:0); TG(P-14:0_13:0_18:0)
Exact Mass	748.6945 (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	C48H92O5
Category	Glycerolipids [GL]
Main Class	Triradylglycerols [GL03]
Sub Class	1Z-alkenyldiacylglycerols [GL0304]
PubChem Compound ID (CID)	-
InChIKey	IANZKYKHJJOCGO-OENHAXBHSA-N
InChI	InChI=1S/C48H92O5/c1-4-7-10-13-16-19-22-24-25-26-27-30-33-36-39-42-48(50)53-46(4 4-51-43-40-37-34-31-28-23-20-17-14-11-8-5-2)45-52-47(49)41-38-35-32-29-21-18-15- 12-9-6-3/h40,43,46H,4-39,41-42,44-45H2,1-3H3/b43-40-/t46-/m1/s1
SMILES	C(OC(=O)CCCCCCCCCCCC)[C@]([H])(OC(CCCCCCCCCCCCCCCCC)=O)CO/C=C\CCCCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)