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	LMGP01039DDS
Common Name	PC(P-14:0/17:2(9Z,12Z))
Systematic Name	1-(1Z-tetradecenyl)-2-(9Z,12Z-heptadecadienoyl)-sn-glycero-3-phosphocholine
Synonyms	PC(P-31:2); PC(P-14:0/17:2)
Exact Mass	699.5203 (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	C39H74NO7P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphocholines [GP01]
Sub Class	1-(1Z-alkenyl),2-acylglycerophosphocholines [GP0103]
PubChem Compound ID (CID)	-
InChIKey	MPBDWSNSGMNFGL-YFZXMOPSSA-N
InChI	InChI=1S/C39H74NO7P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-39(41)47-38(37 -46-48(42,43)45-35-33-40(3,4)5)36-44-34-31-29-27-25-23-19-17-15-13-11-9-7-2/h12, 14,18,20,31,34,38H,6-11,13,15-17,19,21-30,32-33,35-37H2,1-5H3/b14-12-,20-18-,34- 31-/t38-/m1/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCC/C=C\C/C=C\CCCC)=O)CO/C=C\CCCCC CCCCCCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)