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	LMSP02059BYX
Common Name	CerP(d18:1(4E)/39:0)
Systematic Name	N-(nonatriacontanoyl)-4E-sphingenine-1-phosphate
Synonyms	-
Exact Mass	939.8384 (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	C57H114NO6P
Category	Sphingolipids [SP]
Main Class	Ceramides [SP02]
Sub Class	Ceramide 1-phosphates [SP0205]
PubChem Compound ID (CID)	-
InChIKey	AELVWUWNBWAJRI-NNGFEOIASA-N
InChI	InChI=1S/C57H114NO6P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29- 30-31-32-33-34-35-36-37-38-39-41-43-45-47-49-51-53-57(60)58-55(54-64-65(61,62)63 )56(59)52-50-48-46-44-42-40-16-14-12-10-8-6-4-2/h50,52,55-56,59H,3-49,51,53-54H2 ,1-2H3,(H,58,60)(H2,61,62,63)/b52-50+/t55-,56+/m0/s1
SMILES	[C@](COP(=O)(O)O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O) /C=C/CCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)