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	LMGP20029AFG
Common Name	PE(12:0/4:1(3E))
Systematic Name	1-dodecanoyl-2-3E-butenoyl-sn-glycero-3-phosphoethanolamine
Synonyms	PE(16:1); PE(12:0/4:1)
Exact Mass	465.2492 (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	C21H40NO8P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoethanolamines [GP2002]
PubChem Compound ID (CID)	-
InChIKey	TXFHGAWFKZGNSN-LJQANCHMSA-N
InChI	InChI=1S/C21H40NO8P/c1-3-5-6-7-8-9-10-11-12-14-20(23)27-17-19(30-21(24)13-4-2)18 -29-31(25,26)28-16-15-22/h4,19H,2-3,5-18,22H2,1H3,(H,25,26)/t19-/m1/s1
SMILES	[C@](COP(=O)(O)OCCN)([H])(OC(CC=C)=O)COC(CCCCCCCCCCC)=O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)