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	LMSP03029AUM
Common Name	PE-Cer(d15:1(8E)/12:0(2OH[R]))
Systematic Name	N-(2R-hydroxytridecanoyl)-8E-pentadecasphingenine-1-phosphoethanolamine
Synonyms	PE-Cer(d27:1h); PE-Cer(d15:1/12:0h)
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	JSHLUERJDLWXRS-ZWUJNOHQSA-N
InChI	InChI=1S/C29H59N2O7P/c1-3-5-7-9-11-13-14-16-17-19-21-27(32)26(25-38-39(35,36)37- 24-23-30)31-29(34)28(33)22-20-18-15-12-10-8-6-4-2/h13-14,26-28,32-33H,3-12,15-25 ,30H2,1-2H3,(H,31,34)(H,35,36)/b14-13+/t26-,27+,28+/m0/s1
SMILES	[C@](COP(=O)(O)OCCN)([H])(NC([C@H](O)CCCCCCCCCC)=O)[C@]([H])(O)CCCC/C=C/CCCCCC
MS Spectra	-
Status	Active (generated by computational methods)