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	LMSP02059ATR
Common Name	CerP(d15:1(4E)/23:0)
Systematic Name	N-(tricosanoyl)-4E-pentadecasphingenine-1-phosphate
Synonyms	-
Exact Mass	673.5410 (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	C38H76NO6P
Category	Sphingolipids [SP]
Main Class	Ceramides [SP02]
Sub Class	Ceramide 1-phosphates [SP0205]
PubChem Compound ID (CID)	-
InChIKey	JBWHUJCBIIIHTF-NUKVNZTCSA-N
InChI	InChI=1S/C38H76NO6P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-32-3 4-38(41)39-36(35-45-46(42,43)44)37(40)33-31-29-27-25-14-12-10-8-6-4-2/h31,33,36- 37,40H,3-30,32,34-35H2,1-2H3,(H,39,41)(H2,42,43,44)/b33-31+/t36-,37+/m0/s1
SMILES	[C@](COP(=O)(O)O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)