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	LMGP01039AO1
Common Name	PC(P-20:0/18:4(9E,11E,13E,15E))
Systematic Name	1-(1Z-eicosenyl)-2-(9E,11E,13E,15E-octadecatetraenoyl)-sn-glycero-3- phosphocholine
Synonyms	PC(P-38:4); PC(P-20:0/18:4)
Exact Mass	793.5985 (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	C46H84NO7P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphocholines [GP01]
Sub Class	1-(1Z-alkenyl),2-acylglycerophosphocholines [GP0103]
PubChem Compound ID (CID)	-
InChIKey	SBJQGSBALPCSEL-CCWXPVCYSA-N
InChI	InChI=1S/C46H84NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-26-28-30-32-34-36-38-41-51 -43-45(44-53-55(49,50)52-42-40-47(3,4)5)54-46(48)39-37-35-33-31-29-27-25-21-19-1 7-15-13-11-9-7-2/h9,11,13,15,17,19,21,25,38,41,45H,6-8,10,12,14,16,18,20,22-24,2 6-37,39-40,42-44H2,1-5H3/b11-9+,15-13+,19-17+,25-21+,41-38-/t45-/m1/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCC/C=C/C=C/C=C/C=C/CC)=O)CO/C=C\C CCCCCCCCCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)