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	LMGP04030009
Common Name	PG(P-16:0/17:0)
Systematic Name	1-(1Z-hexadecenyl)-2-heptadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)
Synonyms	PG(P-33:0); PG(P-16:0/17:0)
Exact Mass	720.5305 (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	C39H77O9P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerols [GP04]
Sub Class	1-(1Z-alkenyl),2-acylglycerophosphoglycerols [GP0403]
PubChem Compound ID (CID)	-
InChIKey	JEXSYFOOANIDJS-NUVXSZCSSA-N
InChI	InChI=1S/C39H77O9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-39(42)48-38(36-47 -49(43,44)46-34-37(41)33-40)35-45-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3 0,32,37-38,40-41H,3-29,31,33-36H2,1-2H3,(H,43,44)/b32-30-/t37-,38+/m0/s1
SMILES	[C@]([H])(OC(CCCCCCCCCCCCCCCC)=O)(COP(=O)(O)OC[C@@]([H])(O)CO)CO/C=C\CCCCCCCCCCC CCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 49 Rings 0 Aromatic Rings 0 Rotatable Bonds 40   van der Waals Molecular Volume 776.92 Topological Polar Surface Area 131.75 Hydrogen Bond Donors 3 Hydrogen Bond Acceptors 9   logP 12.76 Molar Refractivity 203.26