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	LMSP03029BMP
Common Name	CerPE(d17:1(4E)/24:0)
Systematic Name	N-(tetracosanoyl)-4E-heptadecasphingenine-1-phosphoethanolamine
Synonyms	-
Exact Mass	758.6302 (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	C43H87N2O6P
Category	Sphingolipids [SP]
Main Class	Phosphosphingolipids [SP03]
Sub Class	Ceramide phosphoethanolamines [SP0302]
PubChem Compound ID (CID)	-
InChIKey	HURJUBZNCMOUFJ-SVLGDMRNSA-N
InChI	InChI=1S/C43H87N2O6P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33- 35-37-43(47)45-41(40-51-52(48,49)50-39-38-44)42(46)36-34-32-30-28-26-16-14-12-10 -8-6-4-2/h34,36,41-42,46H,3-33,35,37-40,44H2,1-2H3,(H,45,47)(H,48,49)/b36-34+/t4 1-,42+/m0/s1
SMILES	[C@](COP(=O)(O)OCCN)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCC CCCCC
MS Spectra	-
Status	Active (generated by computational methods)