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	LMGP20079BZA
Common Name	PA(18:4(6Z,9Z,12Z,15Z)/2:0)
Systematic Name	1-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-2-acetyl-sn-glycero-3-phosphate
Synonyms	PA(20:4); PA(18:4/2:0)
Exact Mass	472.2226 (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	C23H37O8P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphates [GP2007]
PubChem Compound ID (CID)	-
InChIKey	XGBQNNAMCNBVPP-BZEUHTGTSA-N
InChI	InChI=1S/C23H37O8P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(25)29-19-22(31 -21(2)24)20-30-32(26,27)28/h4-5,7-8,10-11,13-14,22H,3,6,9,12,15-20H2,1-2H3,(H2,2 6,27,28)/b5-4-,8-7-,11-10-,14-13-/t22-/m1/s1
SMILES	[C@](COP(=O)(O)O)([H])(OC(C)=O)COC(CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)