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	LMSP02059BYN
Common Name	CerP(d18:1(4E)/29:0)
Systematic Name	N-(nonacosanoyl)-4E-sphingenine-1-phosphate
Synonyms	-
Exact Mass	799.6819 (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	C47H94NO6P
Category	Sphingolipids [SP]
Main Class	Ceramides [SP02]
Sub Class	Ceramide 1-phosphates [SP0205]
PubChem Compound ID (CID)	-
InChIKey	QXALWTYRGYJJRG-FHFOXFOASA-N
InChI	InChI=1S/C47H94NO6P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-3 1-33-35-37-39-41-43-47(50)48-45(44-54-55(51,52)53)46(49)42-40-38-36-34-32-30-16- 14-12-10-8-6-4-2/h40,42,45-46,49H,3-39,41,43-44H2,1-2H3,(H,48,50)(H2,51,52,53)/b 42-40+/t45-,46+/m0/s1
SMILES	[C@](COP(=O)(O)O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCC CCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)