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	LMSP02059COS
Common Name	CerP(d20:1(4E)/34:0)
Systematic Name	N-(tetratriacontanoyl)-4E-eicosasphingenine-1-phosphate
Synonyms	-
Exact Mass	897.7914 (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	C54H108NO6P
Category	Sphingolipids [SP]
Main Class	Ceramides [SP02]
Sub Class	Ceramide 1-phosphates [SP0205]
PubChem Compound ID (CID)	-
InChIKey	XPQVTZLSIDQCIF-ALQQJGLGSA-N
InChI	InChI=1S/C54H108NO6P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30- 31-32-33-34-36-38-40-42-44-46-48-50-54(57)55-52(51-61-62(58,59)60)53(56)49-47-45 -43-41-39-37-35-18-16-14-12-10-8-6-4-2/h47,49,52-53,56H,3-46,48,50-51H2,1-2H3,(H ,55,57)(H2,58,59,60)/b49-47+/t52-,53+/m0/s1
SMILES	[C@](COP(=O)(O)O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/ CCCCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)