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	LMSP03019BKO
Common Name	SM(d17:1(4E)/13:0(2OH[R]))
Systematic Name	N-(2R-hydroxydodecanoyl)-4E-heptadecasphingenine-1-phosphocholine
Synonyms	SM(d30:1h); SM(d17:1/13:0h)
Exact Mass	662.4999 (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	C35H71N2O7P
Category	Sphingolipids [SP]
Main Class	Phosphosphingolipids [SP03]
Sub Class	Ceramide phosphocholines (sphingomyelins) [SP0301]
PubChem Compound ID (CID)	-
InChIKey	QNVRHXDECJFPJT-GXWSVIJHSA-N
InChI	InChI=1S/C35H71N2O7P/c1-6-8-10-12-14-16-17-18-20-21-23-25-27-33(38)32(31-44-45(4 1,42)43-30-29-37(3,4)5)36-35(40)34(39)28-26-24-22-19-15-13-11-9-7-2/h25,27,32-34 ,38-39H,6-24,26,28-31H2,1-5H3,(H-,36,40,41,42)/b27-25+/t32-,33+,34+/m0/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(NC([C@H](O)CCCCCCCCCCC)=O)[C@]([H])(O)/C= C/CCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)