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	LMGP10059ABO
Common Name	LPA(20:5(5Z,8Z,11Z,14Z,17Z)/0:0)
Systematic Name	1-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn-glycero-3-phosphate
Synonyms	-
Exact Mass	456.2277 (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	C23H37O7P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphates [GP10]
Sub Class	Monoacylglycerophosphates [GP1005]
PubChem Compound ID (CID)	-
InChIKey	DKFJPTBTSHHMCQ-MWRKSYAASA-N
InChI	InChI=1S/C23H37O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)29-20- 22(24)21-30-31(26,27)28/h3-4,6-7,9-10,12-13,15-16,22,24H,2,5,8,11,14,17-21H2,1H3 ,(H2,26,27,28)/b4-3-,7-6-,10-9-,13-12-,16-15-/t22-/m1/s1
SMILES	[C@](COP(=O)(O)O)([H])(O)COC(CCC/C=CC/C=CC/C=CC/C=CC/C=CCC)=O
MS Spectra	-
Status	Active (generated by computational methods)