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	LMGL02029ABN
Common Name	DG(O-14:0/20:4(7E,10E,13E,16E)/0:0)
Systematic Name	1-tetradecyl-2-(7E,10E,13E,16E-eicosatetraenoyl)-sn-glycerol
Synonyms	DG(O-34:4); DG(O-14:0_20:4)
Exact Mass	574.4961 (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	C37H66O4
Category	Glycerolipids [GL]
Main Class	Diradylglycerols [GL02]
Sub Class	1-alkyl,2-acylglycerols [GL0202]
PubChem Compound ID (CID)	-
InChIKey	GLFONCAVBFCFNK-ORQVZMNRSA-N
InChI	InChI=1S/C37H66O4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-37(39)41- 36(34-38)35-40-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h7,9,13,15,18-19,21-22,36,3 8H,3-6,8,10-12,14,16-17,20,23-35H2,1-2H3/b9-7+,15-13+,19-18+,22-21+/t36-/m0/s1
SMILES	OC[C@]([H])(OC(CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCC)=O)COCCCCCCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)