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	LMSP02059COO
Common Name	CerP(d20:1(4E)/30:0)
Systematic Name	N-(triacontanoyl)-4E-eicosasphingenine-1-phosphate
Synonyms	-
Exact Mass	841.7288 (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	C50H100NO6P
Category	Sphingolipids [SP]
Main Class	Ceramides [SP02]
Sub Class	Ceramide 1-phosphates [SP0205]
PubChem Compound ID (CID)	-
InChIKey	DBJYHIJGWKFAPR-SDOSYGGKSA-N
InChI	InChI=1S/C50H100NO6P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30- 32-34-36-38-40-42-44-46-50(53)51-48(47-57-58(54,55)56)49(52)45-43-41-39-37-35-33 -31-18-16-14-12-10-8-6-4-2/h43,45,48-49,52H,3-42,44,46-47H2,1-2H3,(H,51,53)(H2,5 4,55,56)/b45-43+/t48-,49+/m0/s1
SMILES	[C@](COP(=O)(O)O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCC CCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)