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	LMSP03029A0F
Common Name	PE-Cer(d15:2(4E,8E)/12:0)
Systematic Name	N-(dodecanoyl)-4E,8E-pentadecasphingadienine-1-phosphoethanolamine
Synonyms	-
Exact Mass	560.3954 (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	C29H57N2O6P
Category	Sphingolipids [SP]
Main Class	Phosphosphingolipids [SP03]
Sub Class	Ceramide phosphoethanolamines [SP0302]
PubChem Compound ID (CID)	-
InChIKey	MRQLBSBARAKPFL-UFHASELRSA-N
InChI	InChI=1S/C29H57N2O6P/c1-3-5-7-9-11-13-15-16-18-20-22-28(32)27(26-37-38(34,35)36- 25-24-30)31-29(33)23-21-19-17-14-12-10-8-6-4-2/h13,15,20,22,27-28,32H,3-12,14,16 -19,21,23-26,30H2,1-2H3,(H,31,33)(H,34,35)/b15-13+,22-20+/t27-,28+/m0/s1
SMILES	[C@](COP(=O)(O)OCCN)([H])(NC(CCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CC/C=C/CCCCCC
MS Spectra	-
Status	Active (generated by computational methods)