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	LMGL03049AEX
Common Name	TG(P-14:0/12:0/11:0)
Systematic Name	2-dodecanoyl-3-undecanoyl-sn-glycerol
Synonyms	TG(P-37:0); TG(P-14:0_11:0_12:0)
Exact Mass	636.5693 (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	C40H76O5
Category	Glycerolipids [GL]
Main Class	Triradylglycerols [GL03]
Sub Class	1Z-alkenyldiacylglycerols [GL0304]
PubChem Compound ID (CID)	-
InChIKey	OIZZZGPULUAHKQ-TYKOLLBLSA-N
InChI	InChI=1S/C40H76O5/c1-4-7-10-13-16-19-20-21-23-26-29-32-35-43-36-38(37-44-39(41)3 3-30-27-24-18-15-12-9-6-3)45-40(42)34-31-28-25-22-17-14-11-8-5-2/h32,35,38H,4-31 ,33-34,36-37H2,1-3H3/b35-32-/t38-/m1/s1
SMILES	C(OC(=O)CCCCCCCCCC)[C@]([H])(OC(CCCCCCCCCCC)=O)CO/C=C\CCCCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)