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	LMSP03029AIZ
Common Name	PE-Cer(d14:2(4E,6E)/10:0)
Systematic Name	N-(decanoyl)-4E,6E-tetradecasphingadienine-1-phosphoethanolamine
Synonyms	-
Exact Mass	518.3485 (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	C26H51N2O6P
Category	Sphingolipids [SP]
Main Class	Phosphosphingolipids [SP03]
Sub Class	Ceramide phosphoethanolamines [SP0302]
PubChem Compound ID (CID)	-
InChIKey	GXSPQECFMBWELF-GPDUYPSTSA-N
InChI	InChI=1S/C26H51N2O6P/c1-3-5-7-9-11-12-14-15-17-19-25(29)24(23-34-35(31,32)33-22- 21-27)28-26(30)20-18-16-13-10-8-6-4-2/h14-15,17,19,24-25,29H,3-13,16,18,20-23,27 H2,1-2H3,(H,28,30)(H,31,32)/b15-14+,19-17+/t24-,25+/m0/s1
SMILES	[C@](COP(=O)(O)OCCN)([H])(NC(CCCCCCCCC)=O)[C@]([H])(O)/C=C/C=C/CCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)