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	LMSP03019CXY
Common Name	SM(d21:1(4E)/15:0)
Systematic Name	N-(pentadecanoyl)-4E-heneicosasphingenine-1-phosphocholine
Synonyms	-
Exact Mass	730.5989 (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	C41H83N2O6P
Category	Sphingolipids [SP]
Main Class	Phosphosphingolipids [SP03]
Sub Class	Ceramide phosphocholines (sphingomyelins) [SP0301]
PubChem Compound ID (CID)	-
InChIKey	URQLELUGSVIOJG-YJFXYUILSA-N
InChI	InChI=1S/C41H83N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-26-28-30-32-34-40(44)3 9(38-49-50(46,47)48-37-36-43(3,4)5)42-41(45)35-33-31-29-27-25-19-17-15-13-11-9-7 -2/h32,34,39-40,44H,6-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/b34-32+/t39-,40+/m0/s 1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(NC(CCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCC CCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)