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	LMSP03029BJH
Common Name	CerPE(d17:0/22:0)
Systematic Name	N-(docosanoyl)-heptadecasphinganine-1-phosphoethanolamine
Synonyms	-
Exact Mass	732.6145 (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	C41H85N2O6P
Category	Sphingolipids [SP]
Main Class	Phosphosphingolipids [SP03]
Sub Class	Ceramide phosphoethanolamines [SP0302]
PubChem Compound ID (CID)	-
InChIKey	VUZMARPTHIRYHV-IOLBBIBUSA-N
InChI	InChI=1S/C41H85N2O6P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35- 41(45)43-39(38-49-50(46,47)48-37-36-42)40(44)34-32-30-28-26-24-16-14-12-10-8-6-4 -2/h39-40,44H,3-38,42H2,1-2H3,(H,43,45)(H,46,47)/t39-,40+/m0/s1
SMILES	[C@](COP(=O)(O)OCCN)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)CCCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)