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	LMGL02049A14
Common Name	DG(P-22:1(9Z)/15:0/0:0)
Systematic Name	1-(1Z,9Z-docosenyl)-2-pentadecanoyl-sn-glycerol
Synonyms	DG(P-37:1); DG(P-22:1_15:0)
Exact Mass	620.5744 (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	C40H76O4
Category	Glycerolipids [GL]
Main Class	Diradylglycerols [GL02]
Sub Class	1Z-alkenylacylglycerols [GL0204]
PubChem Compound ID (CID)	-
InChIKey	IYBNWWRARUKFCZ-MEABHOFKSA-N
InChI	InChI=1S/C40H76O4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36- 43-38-39(37-41)44-40(42)35-33-31-29-27-25-16-14-12-10-8-6-4-2/h21-22,34,36,39,41 H,3-20,23-33,35,37-38H2,1-2H3/b22-21-,36-34-/t39-/m0/s1
SMILES	OC[C@]([H])(OC(CCCCCCCCCCCCCC)=O)CO/C=C\CCCCCC/C=C\CCCCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)