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	LMGL03019AEX
Common Name	TG(10:0/12:0/11:0)
Systematic Name	1-decanoyl-2-dodecanoyl-3-undecanoyl-sn-glycerol
Synonyms	TG(33:0); TG(10:0_11:0_12:0)
Exact Mass	596.5016 (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	C36H68O6
Category	Glycerolipids [GL]
Main Class	Triradylglycerols [GL03]
Sub Class	Triacylglycerols [GL0301]
PubChem Compound ID (CID)	-
InChIKey	VMOJEIJMHJWMEJ-MGBGTMOVSA-N
InChI	InChI=1S/C36H68O6/c1-4-7-10-13-16-18-21-24-27-30-36(39)42-33(31-40-34(37)28-25-2 2-19-15-12-9-6-3)32-41-35(38)29-26-23-20-17-14-11-8-5-2/h33H,4-32H2,1-3H3/t33-/m 1/s1
SMILES	C(OC(=O)CCCCCCCCCC)[C@]([H])(OC(CCCCCCCCCCC)=O)COC(CCCCCCCCC)=O
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)