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	LMGL03029AAD
Common Name	TG(O-14:0/10:0/13:0)
Systematic Name	1-tetradecyl-2-decanoyl-3-tridecanoyl-sn-glycerol
Synonyms	TG(O-37:0); TG(O-14:0_10:0_13:0)
Exact Mass	638.5849 (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	C40H78O5
Category	Glycerolipids [GL]
Main Class	Triradylglycerols [GL03]
Sub Class	Alkyldiacylglycerols [GL0302]
PubChem Compound ID (CID)	-
InChIKey	AGCQCNZDOPJJPV-KXQOOQHDSA-N
InChI	InChI=1S/C40H78O5/c1-4-7-10-13-16-18-20-21-23-26-29-32-35-43-36-38(45-40(42)34-3 1-28-24-15-12-9-6-3)37-44-39(41)33-30-27-25-22-19-17-14-11-8-5-2/h38H,4-37H2,1-3 H3/t38-/m1/s1
SMILES	C(OC(=O)CCCCCCCCCCCC)[C@]([H])(OC(CCCCCCCCC)=O)COCCCCCCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)