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	LMSP03029AOY
Common Name	PE-Cer(d15:0/14:0(2OH[R]))
Systematic Name	N-(2R-hydroxytetradecanoyl)-pentadecasphinganine-1-phosphoethanolamine
Synonyms	PE-Cer(d29:0h); PE-Cer(d15:0/14:0h)
Exact Mass	608.4529 (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	C31H65N2O7P
Category	Sphingolipids [SP]
Main Class	Phosphosphingolipids [SP03]
Sub Class	Ceramide phosphoethanolamines [SP0302]
PubChem Compound ID (CID)	-
InChIKey	OCMYCOMTPCJAPV-FRXPANAUSA-N
InChI	InChI=1S/C31H65N2O7P/c1-3-5-7-9-11-13-15-17-19-21-23-29(34)28(27-40-41(37,38)39- 26-25-32)33-31(36)30(35)24-22-20-18-16-14-12-10-8-6-4-2/h28-30,34-35H,3-27,32H2, 1-2H3,(H,33,36)(H,37,38)/t28-,29+,30+/m0/s1
SMILES	[C@](COP(=O)(O)OCCN)([H])(NC([C@H](O)CCCCCCCCCCCC)=O)[C@]([H])(O)CCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)