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	LMSP02059CNX
Common Name	CerP(d20:1(4E)/22:0)
Systematic Name	N-(docosanoyl)-4E-eicosasphingenine-1-phosphate
Synonyms	-
Exact Mass	729.6036 (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	C42H84NO6P
Category	Sphingolipids [SP]
Main Class	Ceramides [SP02]
Sub Class	Ceramide 1-phosphates [SP0205]
PubChem Compound ID (CID)	-
InChIKey	FNFKPEFBNGFFRY-AUTSUKAISA-N
InChI	InChI=1S/C42H84NO6P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-4 2(45)43-40(39-49-50(46,47)48)41(44)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4- 2/h35,37,40-41,44H,3-34,36,38-39H2,1-2H3,(H,43,45)(H2,46,47,48)/b37-35+/t40-,41+ /m0/s1
SMILES	[C@](COP(=O)(O)O)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCC CCC
MS Spectra	-
Status	Active (generated by computational methods)