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	LMSP03019CXF
Common Name	SM(d21:0/33:0)
Systematic Name	N-(tritriacontanoyl)-heneicosasphinganine-1-phosphocholine
Synonyms	-
Exact Mass	984.8962 (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	C59H121N2O6P
Category	Sphingolipids [SP]
Main Class	Phosphosphingolipids [SP03]
Sub Class	Ceramide phosphocholines (sphingomyelins) [SP0301]
PubChem Compound ID (CID)	-
InChIKey	VDNWGWLKKWCNED-GMXNEKCESA-N
InChI	InChI=1S/C59H121N2O6P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-30-31-32-33- 34-35-36-37-39-41-43-45-47-49-51-53-59(63)60-57(56-67-68(64,65)66-55-54-61(3,4)5 )58(62)52-50-48-46-44-42-40-38-23-21-19-17-15-13-11-9-7-2/h57-58,62H,6-56H2,1-5H 3,(H-,60,63,64,65)/t57-,58+/m0/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C @]([H])(O)CCCCCCCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)