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	LMSP03029ADC
Common Name	PE-Cer(d14:1(4E)/13:0(2OH[R]))
Systematic Name	N-(2R-hydroxydodecanoyl)-4E-tetradecasphingenine-1-phosphoethanolamine
Synonyms	PE-Cer(d27:1h); PE-Cer(d14:1/13:0h)
Exact Mass	578.4060 (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	C29H59N2O7P
Category	Sphingolipids [SP]
Main Class	Phosphosphingolipids [SP03]
Sub Class	Ceramide phosphoethanolamines [SP0302]
PubChem Compound ID (CID)	-
InChIKey	PZURRUYZLMEXKV-GVMHOWBOSA-N
InChI	InChI=1S/C29H59N2O7P/c1-3-5-7-9-11-13-15-17-19-21-27(32)26(25-38-39(35,36)37-24- 23-30)31-29(34)28(33)22-20-18-16-14-12-10-8-6-4-2/h19,21,26-28,32-33H,3-18,20,22 -25,30H2,1-2H3,(H,31,34)(H,35,36)/b21-19+/t26-,27+,28+/m0/s1
SMILES	[C@](COP(=O)(O)OCCN)([H])(NC([C@H](O)CCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)