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	LMGP01029AKS
Common Name	PC(O-16:1(9Z)/20:4(5Z,8Z,11Z,13E))
Systematic Name	1-(9Z-hexadecenyl)-2-(5Z,8Z,11Z,13E-eicosatetraenoyl)-sn-glycero-3- phosphocholine
Synonyms	PC(O-36:5); PC(O-16:1/20:4)
Exact Mass	765.5672 (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	C44H80NO7P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphocholines [GP01]
Sub Class	1-alkyl,2-acylglycerophosphocholines [GP0102]
PubChem Compound ID (CID)	-
InChIKey	YMYBXHFOOFHEQZ-ASGHEPAESA-N
InChI	InChI=1S/C44H80NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46 )52-43(42-51-53(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-1 3-11-9-7-2/h16-20,22,24-25,29,31,43H,6-15,21,23,26-28,30,32-42H2,1-5H3/b18-16+,1 9-17-,22-20-,25-24-,31-29-/t43-/m1/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCC/C=C\C/C=C\C/C=C\C=C\CCCCCC)=O)COCC CCCCCC/C=C\CCCCCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)