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	LMGL03019AHA
Common Name	TG(10:0/13:0/13:0)
Systematic Name	1-decanoyl-2-tridecanoyl-3-tridecanoyl-sn-glycerol
Synonyms	TG(36:0); TG(10:0_13:0_13:0)
Exact Mass	638.5485 (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	C39H74O6
Category	Glycerolipids [GL]
Main Class	Triradylglycerols [GL03]
Sub Class	Triacylglycerols [GL0301]
PubChem Compound ID (CID)	-
InChIKey	XCTHTWCSOPMLPM-PSXMRANNSA-N
InChI	InChI=1S/C39H74O6/c1-4-7-10-13-16-18-20-23-26-29-32-38(41)44-35-36(34-43-37(40)3 1-28-25-22-15-12-9-6-3)45-39(42)33-30-27-24-21-19-17-14-11-8-5-2/h36H,4-35H2,1-3 H3/t36-/m1/s1
SMILES	C(OC(=O)CCCCCCCCCCCC)[C@]([H])(OC(CCCCCCCCCCCC)=O)COC(CCCCCCCCC)=O
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)