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	LMSP02059CMH
Common Name	CerP(d20:1(4E)/16:0)
Systematic Name	N-(hexadecanoyl)-4E-eicosasphingenine-1-phosphate
Synonyms	-
Exact Mass	645.5097 (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	C36H72NO6P
Category	Sphingolipids [SP]
Main Class	Ceramides [SP02]
Sub Class	Ceramide 1-phosphates [SP0205]
PubChem Compound ID (CID)	-
InChIKey	MANAVVWWDHAGLZ-NXCSZAMKSA-N
InChI	InChI=1S/C36H72NO6P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-35(38)34(33-4 3-44(40,41)42)37-36(39)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h29,31,34-35,38H ,3-28,30,32-33H2,1-2H3,(H,37,39)(H2,40,41,42)/b31-29+/t34-,35+/m0/s1
SMILES	[C@](COP(=O)(O)O)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)