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	LMGP01029AA4
Common Name	PC(O-14:0/18:3(6Z,9Z,12Z))
Systematic Name	1-tetradecyl-2-(6Z,9Z,12Z-octadecatrienoyl)-sn-glycero-3-phosphocholine
Synonyms	PC(O-32:3); PC(O-14:0/18:3)
Exact Mass	713.5359 (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	C40H76NO7P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphocholines [GP01]
Sub Class	1-alkyl,2-acylglycerophosphocholines [GP0102]
PubChem Compound ID (CID)	-
InChIKey	HKDPXASDWBTEAB-UWAULJAOSA-N
InChI	InChI=1S/C40H76NO7P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-40(42)48-39 (38-47-49(43,44)46-36-34-41(3,4)5)37-45-35-32-30-28-26-24-19-17-15-13-11-9-7-2/h 14,16,20-21,23,25,39H,6-13,15,17-19,22,24,26-38H2,1-5H3/b16-14-,21-20-,25-23-/t3 9-/m1/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)COCCCCCC CCCCCCCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)