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	LMGP01030083
Common Name	PC(P-20:0/17:1(9Z))
Systematic Name	1-(1Z-eicosenyl)-2-(9Z-heptadecenoyl)-sn-glycero-3-phosphocholine
Synonyms	PC(P-37:1); PC(P-20:0/17:1)
Exact Mass	785.6298 (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	C45H88NO7P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphocholines [GP01]
Sub Class	1-(1Z-alkenyl),2-acylglycerophosphocholines [GP0103]
PubChem Compound ID (CID)	-
InChIKey	VSDMIHBQDWSLQW-JDSUKRDLSA-N
InChI	InChI=1S/C45H88NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-40-50 -42-44(43-52-54(48,49)51-41-39-46(3,4)5)53-45(47)38-36-34-32-30-28-26-21-19-17-1 5-13-11-9-7-2/h19,21,37,40,44H,6-18,20,22-36,38-39,41-43H2,1-5H3/b21-19-,40-37-/ t44-/m1/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCC/C=C\CCCCCCC)=O)CO/C=C\CCCCCCCC CCCCCCCCCC
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 43   van der Waals Molecular Volume 871.50 Topological Polar Surface Area 94.12 Hydrogen Bond Donors 0 Hydrogen Bond Acceptors 8   logP 14.36 Molar Refractivity 228.85