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	LMSP02059ATF
Common Name	CerP(d15:1(4E)/21:0)
Systematic Name	N-(heneicosanoyl)-4E-pentadecasphingenine-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	FZBIGPUODOOBHZ-NXCSZAMKSA-N
InChI	InChI=1S/C36H72NO6P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-36(3 9)37-34(33-43-44(40,41)42)35(38)31-29-27-25-23-14-12-10-8-6-4-2/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(CCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)