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	LMGL02040001
Common Name	DG(P-14:0/18:1(9Z)/0:0)
Systematic Name	1-(1Z-tetradecenyl)-2-(9Z-octadecenoyl)-sn-glycerol
Synonyms	DG(P-32:1); DG(P-14:0_18:1)
Exact Mass	550.4961 (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	C35H66O4
Category	Glycerolipids [GL]
Main Class	Diradylglycerols [GL02]
Sub Class	1Z-alkenylacylglycerols [GL0204]
PubChem Compound ID (CID)	-
InChIKey	JIVLVDABBQIAOL-RDUBIJJSSA-N
InChI	InChI=1S/C35H66O4/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-35(37)39-34(32- 36)33-38-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h17-18,29,31,34,36H,3-16,19-28,30 ,32-33H2,1-2H3/b18-17-,31-29-/t34-/m0/s1
SMILES	OC[C@]([H])(OC(CCCCCCC/C=C\CCCCCCCC)=O)CO/C=C\CCCCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 39 Rings 0 Aromatic Rings 0 Rotatable Bonds 32   van der Waals Molecular Volume 641.30 Topological Polar Surface Area 55.76 Hydrogen Bond Donors 1 Hydrogen Bond Acceptors 4   logP 11.63 Molar Refractivity 169.46