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	LMSP03029BJR
Common Name	CerPE(d17:0/23:0)
Systematic Name	N-(tricosanoyl)-heptadecasphinganine-1-phosphoethanolamine
Synonyms	-
Exact Mass	746.6302 (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	C42H87N2O6P
Category	Sphingolipids [SP]
Main Class	Phosphosphingolipids [SP03]
Sub Class	Ceramide phosphoethanolamines [SP0302]
PubChem Compound ID (CID)	-
InChIKey	PUTZCQWKQWGUBV-WVILEFPPSA-N
InChI	InChI=1S/C42H87N2O6P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34- 36-42(46)44-40(39-50-51(47,48)49-38-37-43)41(45)35-33-31-29-27-25-16-14-12-10-8- 6-4-2/h40-41,45H,3-39,43H2,1-2H3,(H,44,46)(H,47,48)/t40-,41+/m0/s1
SMILES	[C@](COP(=O)(O)OCCN)([H])(NC(CCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)CCCCCCCCCCCCC C
MS Spectra	-
Status	Active (generated by computational methods)