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	LMSP03029AB0
Common Name	PE-Cer(d14:0/20:4(7E,10E,13E,16E))
Systematic Name	N-(7E,10E,13E,16E-eicosatetraenoyl)-tetradecasphinganine-1-phosphoethanolamine
Synonyms	-
Exact Mass	654.4737 (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	C36H67N2O6P
Category	Sphingolipids [SP]
Main Class	Phosphosphingolipids [SP03]
Sub Class	Ceramide phosphoethanolamines [SP0302]
PubChem Compound ID (CID)	-
InChIKey	WMKUPIMHVUFMQZ-CPWBMNQJSA-N
InChI	InChI=1S/C36H67N2O6P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-30-36(40) 38-34(33-44-45(41,42)43-32-31-37)35(39)29-27-25-23-21-12-10-8-6-4-2/h7,9,13-14,1 6-17,19-20,34-35,39H,3-6,8,10-12,15,18,21-33,37H2,1-2H3,(H,38,40)(H,41,42)/b9-7+ ,14-13+,17-16+,20-19+/t34-,35+/m0/s1
SMILES	[C@](COP(=O)(O)OCCN)([H])(NC(CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCC)=O)[C@]([H])(O)CCCC CCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)