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	LMGP04020085
Common Name	PG(O-18:0/20:5(5Z,8Z,11Z,14Z,17Z))
Systematic Name	1-octadecyl-2-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn-glycero-3-phospho-(1'-sn- glycerol)
Synonyms	PG(O-38:5); PG(O-18:0/20:5)
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-alkyl,2-acylglycerophosphoglycerols [GP0402]
PubChem Compound ID (CID)	-
InChIKey	CCBJWHSMFSXGFY-VHBBKETPSA-N
InChI	InChI=1S/C44H79O9P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-44(47)53 -43(41-52-54(48,49)51-39-42(46)38-45)40-50-37-35-33-31-29-27-25-23-20-18-16-14-1 2-10-8-6-4-2/h5,7,11,13,17,19,22,24,28,30,42-43,45-46H,3-4,6,8-10,12,14-16,18,20 -21,23,25-27,29,31-41H2,1-2H3,(H,48,49)/b7-5-,13-11-,19-17-,24-22-,30-28-/t42-,4 3+/m0/s1
SMILES	[C@]([H])(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(COP(=O)(O)OC[C@@]([H])(O)CO) COCCCCCCCCCCCCCCCCCC
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 13.75 Molar Refractivity 226.71