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	LMGL03029AAG
Common Name	TG(O-14:0/10:0/15:0)
Systematic Name	1-tetradecyl-2-decanoyl-3-pentadecanoyl-sn-glycerol
Synonyms	TG(O-39:0); TG(O-14:0_10:0_15:0)
Exact Mass	666.6162 (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	C42H82O5
Category	Glycerolipids [GL]
Main Class	Triradylglycerols [GL03]
Sub Class	Alkyldiacylglycerols [GL0302]
PubChem Compound ID (CID)	-
InChIKey	IJVAXKHPARIFMT-RRHRGVEJSA-N
InChI	InChI=1S/C42H82O5/c1-4-7-10-13-16-18-20-22-24-27-29-32-35-41(43)46-39-40(47-42(4 4)36-33-30-26-15-12-9-6-3)38-45-37-34-31-28-25-23-21-19-17-14-11-8-5-2/h40H,4-39 H2,1-3H3/t40-/m1/s1
SMILES	C(OC(=O)CCCCCCCCCCCCCC)[C@]([H])(OC(CCCCCCCCC)=O)COCCCCCCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)