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	LMSP03019AI5
Common Name	SM(d14:2(4E,6E)/13:0)
Systematic Name	N-(tridecanoyl)-4E,6E-tetradecasphingadienine-1-phosphocholine
Synonyms	-
Exact Mass	602.4424 (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	C32H63N2O6P
Category	Sphingolipids [SP]
Main Class	Phosphosphingolipids [SP03]
Sub Class	Ceramide phosphocholines (sphingomyelins) [SP0301]
PubChem Compound ID (CID)	-
InChIKey	ISTXQJZXQKKXGM-NXSGTHGASA-N
InChI	InChI=1S/C32H63N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-32(36)33-30(29-40-41(37,3 8)39-28-27-34(3,4)5)31(35)25-23-21-19-17-15-13-11-9-7-2/h19,21,23,25,30-31,35H,6 -18,20,22,24,26-29H2,1-5H3,(H-,33,36,37,38)/b21-19+,25-23+/t30-,31+/m0/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(NC(CCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/C=C/C CCCCCC
MS Spectra	-
Status	Active (generated by computational methods)