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	LMSP03019AF2
Common Name	SM(d14:1(8E)/10:0(2OH[R]))
Systematic Name	N-(2R-hydroxydecanoyl)-8E-tetradecasphingenine-1-phosphocholine
Synonyms	SM(d24:1h); SM(d14:1/10:0h)
Exact Mass	578.4060 (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	C29H59N2O7P
Category	Sphingolipids [SP]
Main Class	Phosphosphingolipids [SP03]
Sub Class	Ceramide phosphocholines (sphingomyelins) [SP0301]
PubChem Compound ID (CID)	-
InChIKey	KWEXGMQCOKOYKD-RKLRRTKASA-N
InChI	InChI=1S/C29H59N2O7P/c1-6-8-10-12-14-15-16-18-19-21-27(32)26(25-38-39(35,36)37-2 4-23-31(3,4)5)30-29(34)28(33)22-20-17-13-11-9-7-2/h14-15,26-28,32-33H,6-13,16-25 H2,1-5H3,(H-,30,34,35,36)/b15-14+/t26-,27+,28+/m0/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(NC([C@H](O)CCCCCCCC)=O)[C@]([H])(O)CCCC/C =C/CCCCC
MS Spectra	-
Status	Active (generated by computational methods)