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	LMGP01029ARS
Common Name	PC(O-18:1(9Z)/20:4(7E,10E,13E,16E))
Systematic Name	1-(9Z-octadecenyl)-2-(7E,10E,13E,16E-eicosatetraenoyl)-sn-glycero-3- phosphocholine
Synonyms	PC(O-38:5); PC(O-18:1/20:4)
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-alkyl,2-acylglycerophosphocholines [GP0102]
PubChem Compound ID (CID)	-
InChIKey	YMYPXYVXKBSNNS-LXNVTVTPSA-N
InChI	InChI=1S/C46H84NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48 )54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-26-23-21-19-1 7-15-13-11-9-7-2/h10,12,16,18,21-24,27,29,45H,6-9,11,13-15,17,19-20,25-26,28,30- 44H2,1-5H3/b12-10+,18-16+,23-21-,24-22+,29-27+/t45-/m1/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCC)=O)COC CCCCCCC/C=C\CCCCCCCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)