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	LMSP03019BVV
Common Name	SM(d18:0/33:0)
Systematic Name	N-(tritriacontanoyl)-sphinganine-1-phosphocholine
Synonyms	-
Exact Mass	942.8493 (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	C56H115N2O6P
Category	Sphingolipids [SP]
Main Class	Phosphosphingolipids [SP03]
Sub Class	Ceramide phosphocholines (sphingomyelins) [SP0301]
PubChem Compound ID (CID)	-
InChIKey	BJXWIPJPXFWUMA-ONLLRNTKSA-N
InChI	InChI=1S/C56H115N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-30-31- 32-33-34-35-36-38-40-42-44-46-48-50-56(60)57-54(53-64-65(61,62)63-52-51-58(3,4)5 )55(59)49-47-45-43-41-39-37-19-17-15-13-11-9-7-2/h54-55,59H,6-53H2,1-5H3,(H-,57, 60,61,62)/t54-,55+/m0/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C @]([H])(O)CCCCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)