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	LMSP03019AB0
Common Name	SM(d14:0/20:4(7E,10E,13E,16E))
Systematic Name	N-(7E,10E,13E,16E-eicosatetraenoyl)-tetradecasphinganine-1-phosphocholine
Synonyms	-
Exact Mass	696.5206 (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	C39H73N2O6P
Category	Sphingolipids [SP]
Main Class	Phosphosphingolipids [SP03]
Sub Class	Ceramide phosphocholines (sphingomyelins) [SP0301]
PubChem Compound ID (CID)	-
InChIKey	NAPVIYYKRCMWOO-WYQCIXHXSA-N
InChI	InChI=1S/C39H73N2O6P/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/h10 ,12,16-17,19-20,22-23,37-38,42H,6-9,11,13-15,18,21,24-36H2,1-5H3,(H-,40,43,44,45 )/b12-10+,17-16+,20-19+,23-22+/t37-,38+/m0/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(NC(CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCC)=O)[C@ ]([H])(O)CCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)