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	LMSP03019ABT
Common Name	SM(d14:0/20:3(5Z,8Z,11Z))
Systematic Name	N-(5Z,8Z,11Z-eicosatrienoyl)-tetradecasphinganine-1-phosphocholine
Synonyms	-
Exact Mass	698.5363 (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	C39H75N2O6P
Category	Sphingolipids [SP]
Main Class	Phosphosphingolipids [SP03]
Sub Class	Ceramide phosphocholines (sphingomyelins) [SP0301]
PubChem Compound ID (CID)	-
InChIKey	HJQYPPOSXIIUGO-PRUKMNLHSA-N
InChI	InChI=1S/C39H75N2O6P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-25-27-29-31-33-39(4 3)40-37(36-47-48(44,45)46-35-34-41(3,4)5)38(42)32-30-28-26-24-15-13-11-9-7-2/h18 -19,21-22,25,27,37-38,42H,6-17,20,23-24,26,28-36H2,1-5H3,(H-,40,43,44,45)/b19-18 -,22-21-,27-25-/t37-,38+/m0/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(NC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O)[C@]([ H])(O)CCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)