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	LMSP03019DBB
Common Name	SM(d22:1(4E)/23:0)
Systematic Name	N-(tricosanoyl)-4E-docosasphingenine-1-phosphocholine
Synonyms	-
Exact Mass	856.7397 (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	C50H101N2O6P
Category	Sphingolipids [SP]
Main Class	Phosphosphingolipids [SP03]
Sub Class	Ceramide phosphocholines (sphingomyelins) [SP0301]
PubChem Compound ID (CID)	-
InChIKey	AWJNEZYIWBFSRE-XOCKXXAOSA-N
InChI	InChI=1S/C50H101N2O6P/c1-6-8-10-12-14-16-18-20-22-24-25-26-28-30-32-34-36-38-40- 42-44-50(54)51-48(47-58-59(55,56)57-46-45-52(3,4)5)49(53)43-41-39-37-35-33-31-29 -27-23-21-19-17-15-13-11-9-7-2/h41,43,48-49,53H,6-40,42,44-47H2,1-5H3,(H-,51,54, 55,56)/b43-41+/t48-,49+/m0/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(NC(CCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O) /C=C/CCCCCCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)