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	LMGP20019ASO
Common Name	PC(16:1(7Z)/4:1(3E))
Systematic Name	1-(7Z-hexadecenoyl)-2-3E-butenoyl-sn-glycero-3-phosphocholine
Synonyms	PC(20:2); PC(16:1/4:1)
Exact Mass	561.3431 (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	C28H52NO8P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphocholines [GP2001]
PubChem Compound ID (CID)	-
InChIKey	MIZXUSUCUGZFMR-BUOWTUAJSA-N
InChI	InChI=1S/C28H52NO8P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-21-27(30)34-24-26(37- 28(31)20-7-2)25-36-38(32,33)35-23-22-29(3,4)5/h7,14-15,26H,2,6,8-13,16-25H2,1,3- 5H3/b15-14-/t26-/m1/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CC=C)=O)COC(CCCCC/C=C\CCCCCCCC)=O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)