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	LMGP20029AB2
Common Name	PE(10:0/8:1(6E)(5OH,8OH,8Ke))
Systematic Name	1-decanoyl-2-(5-hydroxy-7-carboxy-6E-heptenoyl)-sn-glycero-3- phosphoethanolamine
Synonyms	PE(18:1(OH2,Ke)); PE(10:0/8:1(OH2,Ke))
Exact Mass	539.2496 (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	C23H42NO11P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoethanolamines [GP2002]
PubChem Compound ID (CID)	-
InChIKey	MCUCHLRRHVBVNB-PPKNFKQDSA-N
InChI	InChI=1S/C23H42NO11P/c1-2-3-4-5-6-7-8-11-22(28)32-17-20(18-34-36(30,31)33-16-15- 24)35-23(29)12-9-10-19(25)13-14-21(26)27/h13-14,19-20,25H,2-12,15-18,24H2,1H3,(H ,26,27)(H,30,31)/b14-13+/t19?,20-/m1/s1
SMILES	[C@](COP(=O)(O)OCCN)([H])(OC(CCCC(O)/C=C/C(=O)O)=O)COC(CCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)