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	LMSP02059COE
Common Name	CerP(d20:1(4E)/25:0)
Systematic Name	N-(pentacosanoyl)-4E-eicosasphingenine-1-phosphate
Synonyms	-
Exact Mass	771.6506 (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	C45H90NO6P
Category	Sphingolipids [SP]
Main Class	Ceramides [SP02]
Sub Class	Ceramide 1-phosphates [SP0205]
PubChem Compound ID (CID)	-
InChIKey	LOUPPLYCAMFJQG-JVXAVJMUSA-N
InChI	InChI=1S/C45H90NO6P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-3 7-39-41-45(48)46-43(42-52-53(49,50)51)44(47)40-38-36-34-32-30-28-26-18-16-14-12- 10-8-6-4-2/h38,40,43-44,47H,3-37,39,41-42H2,1-2H3,(H,46,48)(H2,49,50,51)/b40-38+ /t43-,44+/m0/s1
SMILES	[C@](COP(=O)(O)O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCC CCCCCC
MS Spectra	-
Status	Active (generated by computational methods)