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	LMGP04030027
Common Name	PG(P-16:0/22:4(7Z,10Z,13Z,16Z))
Systematic Name	1-(1Z-hexadecenyl)-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycero-3-phospho- (1'-sn-glycerol)
Synonyms	PG(P-38:4); PG(P-16:0/22:4)
Exact Mass	782.5462 (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	C44H79O9P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerols [GP04]
Sub Class	1-(1Z-alkenyl),2-acylglycerophosphoglycerols [GP0403]
PubChem Compound ID (CID)	-
InChIKey	NSKHMQOAOIMAFI-NGYKTKONSA-N
InChI	InChI=1S/C44H79O9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-44 (47)53-43(41-52-54(48,49)51-39-42(46)38-45)40-50-37-35-33-31-29-27-25-18-16-14-1 2-10-8-6-4-2/h11,13,17,19,21-22,24,26,35,37,42-43,45-46H,3-10,12,14-16,18,20,23, 25,27-34,36,38-41H2,1-2H3,(H,48,49)/b13-11-,19-17-,22-21-,26-24-,37-35-/t42-,43+ /m0/s1
SMILES	[C@]([H])(OC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(COP(=O)(O)OC[C@@]([H])(O)CO)C O/C=C\CCCCCCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 54 Rings 0 Aromatic Rings 0 Rotatable Bonds 41   van der Waals Molecular Volume 852.86 Topological Polar Surface Area 131.75 Hydrogen Bond Donors 3 Hydrogen Bond Acceptors 9   logP 13.81 Molar Refractivity 225.97