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	LMSP03029ABF
Common Name	PE-Cer(d14:0/18:3(9Z,12Z,15Z))
Systematic Name	N-(9Z,12Z,15Z-octadecatrienoyl)-tetradecasphinganine-1-phosphoethanolamine
Synonyms	-
Exact Mass	628.4580 (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	C34H65N2O6P
Category	Sphingolipids [SP]
Main Class	Phosphosphingolipids [SP03]
Sub Class	Ceramide phosphoethanolamines [SP0302]
PubChem Compound ID (CID)	-
InChIKey	HKYHFJBIGXOQPH-NUBAHHCASA-N
InChI	InChI=1S/C34H65N2O6P/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-28-34(38)36-32( 31-42-43(39,40)41-30-29-35)33(37)27-25-23-21-19-12-10-8-6-4-2/h5,7,11,13,15-16,3 2-33,37H,3-4,6,8-10,12,14,17-31,35H2,1-2H3,(H,36,38)(H,39,40)/b7-5-,13-11-,16-15 -/t32-,33+/m0/s1
SMILES	[C@](COP(=O)(O)OCCN)([H])(NC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)[C@]([H])(O)CCCCCCCCC CC
MS Spectra	-
Status	Active (generated by computational methods)