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	LMGL03019P8K
Common Name	TG(13:0/10:0/15:1(9Z))
Systematic Name	1-tridecanoyl-2-decanoyl-3-(9Z-pentadecenoyl)-sn-glycerol
Synonyms	TG(38:1); TG(10:0_13:0_15:1)
Exact Mass	664.5642 (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	C41H76O6
Category	Glycerolipids [GL]
Main Class	Triradylglycerols [GL03]
Sub Class	Triacylglycerols [GL0301]
PubChem Compound ID (CID)	-
InChIKey	NVZRFWVGCGIJBU-WYRBGLKBSA-N
InChI	InChI=1S/C41H76O6/c1-4-7-10-13-16-18-20-21-23-26-28-31-34-40(43)46-37-38(47-41(4 4)35-32-29-24-15-12-9-6-3)36-45-39(42)33-30-27-25-22-19-17-14-11-8-5-2/h16,18,38 H,4-15,17,19-37H2,1-3H3/b18-16-/t38-/m1/s1
SMILES	C(OC(=O)CCCCCCC/C=C\CCCCC)[C@]([H])(OC(CCCCCCCCC)=O)COC(CCCCCCCCCCCC)=O
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)