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	LMGL03049AEZ
Common Name	TG(P-14:0/12:0/13:0)
Systematic Name	2-dodecanoyl-3-tridecanoyl-sn-glycerol
Synonyms	TG(P-39:0); TG(P-14:0_12:0_13:0)
Exact Mass	664.6006 (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	C42H80O5
Category	Glycerolipids [GL]
Main Class	Triradylglycerols [GL03]
Sub Class	1Z-alkenyldiacylglycerols [GL0304]
PubChem Compound ID (CID)	-
InChIKey	NIWFJKCXYZYROF-MFPGQCSBSA-N
InChI	InChI=1S/C42H80O5/c1-4-7-10-13-16-19-21-22-25-28-31-34-37-45-38-40(47-42(44)36-3 3-30-27-23-18-15-12-9-6-3)39-46-41(43)35-32-29-26-24-20-17-14-11-8-5-2/h34,37,40 H,4-33,35-36,38-39H2,1-3H3/b37-34-/t40-/m1/s1
SMILES	C(OC(=O)CCCCCCCCCCCC)[C@]([H])(OC(CCCCCCCCCCC)=O)CO/C=C\CCCCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)