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	LMSP03029AAE
Common Name	PE-Cer(d14:0/12:0(2OH[R]))
Systematic Name	N-(2R-hydroxytridecanoyl)-tetradecasphinganine-1-phosphoethanolamine
Synonyms	PE-Cer(d26:0h); PE-Cer(d14:0/12:0h)
Exact Mass	566.4060 (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	C28H59N2O7P
Category	Sphingolipids [SP]
Main Class	Phosphosphingolipids [SP03]
Sub Class	Ceramide phosphoethanolamines [SP0302]
PubChem Compound ID (CID)	-
InChIKey	ITYPKQXGGREKTB-OYUWMTPXSA-N
InChI	InChI=1S/C28H59N2O7P/c1-3-5-7-9-11-13-15-16-18-20-26(31)25(24-37-38(34,35)36-23- 22-29)30-28(33)27(32)21-19-17-14-12-10-8-6-4-2/h25-27,31-32H,3-24,29H2,1-2H3,(H, 30,33)(H,34,35)/t25-,26+,27+/m0/s1
SMILES	[C@](COP(=O)(O)OCCN)([H])(NC([C@H](O)CCCCCCCCCC)=O)[C@]([H])(O)CCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)