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	LMGL02029AGF
Common Name	DG(O-16:1(11Z)/22:4(7Z,10Z,13Z,16Z)/0:0)
Systematic Name	1-(11Z-hexadecenyl)-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycerol
Synonyms	DG(O-38:5); DG(O-16:1_22:4)
Exact Mass	628.5431 (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	C41H72O4
Category	Glycerolipids [GL]
Main Class	Diradylglycerols [GL02]
Sub Class	1-alkyl,2-acylglycerols [GL0202]
PubChem Compound ID (CID)	-
InChIKey	SSEQMNNERSHBSF-ANMSWFQWSA-N
InChI	InChI=1S/C41H72O4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-41( 43)45-40(38-42)39-44-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h10-13,17,19,21 -22,24,26,40,42H,3-9,14-16,18,20,23,25,27-39H2,1-2H3/b12-10-,13-11-,19-17-,22-21 -,26-24-/t40-/m0/s1
SMILES	OC[C@]([H])(OC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)COCCCCCCCCCC/C=C\CCCC
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)