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	LMSP03029BTD
Common Name	PE-Cer(d18:0/13:0)
Systematic Name	N-(tridecanoyl)-sphinganine-1-phosphoethanolamine
Synonyms	-
Exact Mass	620.4893 (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	C33H69N2O6P
Category	Sphingolipids [SP]
Main Class	Phosphosphingolipids [SP03]
Sub Class	Ceramide phosphoethanolamines [SP0302]
PubChem Compound ID (CID)	-
InChIKey	NVNJDOOWSKFMST-AJQTZOPKSA-N
InChI	InChI=1S/C33H69N2O6P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-32(36)31(30-41-42( 38,39)40-29-28-34)35-33(37)27-25-23-21-19-14-12-10-8-6-4-2/h31-32,36H,3-30,34H2, 1-2H3,(H,35,37)(H,38,39)/t31-,32+/m0/s1
SMILES	[C@](COP(=O)(O)OCCN)([H])(NC(CCCCCCCCCCCC)=O)[C@]([H])(O)CCCCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)