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	LMGP01030145
Common Name	PC(P-18:1(9Z)/16:1(9Z))
Systematic Name	1-(1Z,9Z-octadecadienyl)-2-(9Z-hexadecenoyl)-sn-glycero-3-phosphocholine
Synonyms	PC(P-34:2); PC(P-18:1/16:1)
Exact Mass	741.5672 (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	C42H80NO7P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphocholines [GP01]
Sub Class	1-(1Z-alkenyl),2-acylglycerophosphocholines [GP0103]
PubChem Compound ID (CID)	-
InChIKey	SUJRZRVPVIAXCE-PYRHUWMFSA-N
InChI	InChI=1S/C42H80NO7P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-37-47-39-41 (40-49-51(45,46)48-38-36-43(3,4)5)50-42(44)35-33-31-29-27-25-23-19-17-15-13-11-9 -7-2/h17,19-21,34,37,41H,6-16,18,22-33,35-36,38-40H2,1-5H3/b19-17-,21-20-,37-34- /t41-/m1/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCC/C=C\CCCCCC)=O)CO/C=C\CCCCCC/C= C\CCCCCCCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)
Comments	Yeast Metabolome Database (http://www.ymdb.ca)
Calculated physicochemical properties (?):
Heavy Atoms 51 Rings 0 Aromatic Rings 0 Rotatable Bonds 39   van der Waals Molecular Volume 816.96 Topological Polar Surface Area 94.12 Hydrogen Bond Donors 0 Hydrogen Bond Acceptors 8   logP 12.97 Molar Refractivity 214.91