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	LMSP03010002
Common Name	SM(d18:1(4E)/12:0)
Systematic Name	N-(dodecanoyl)-4E-sphingenine-1-phosphocholine
Synonyms	-
Exact Mass	646.5050 (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	C35H71N2O6P
Category	Sphingolipids [SP]
Main Class	Phosphosphingolipids [SP03]
Sub Class	Ceramide phosphocholines (sphingomyelins) [SP0301]
PubChem Compound ID (CID)	-
InChIKey	HZCLJRFPXMKWHR-FEBLJDHQSA-N
InChI	InChI=1S/C35H71N2O6P/c1-6-8-10-12-14-16-17-18-19-21-22-24-26-28-34(38)33(32-43-4 4(40,41)42-31-30-37(3,4)5)36-35(39)29-27-25-23-20-15-13-11-9-7-2/h26,28,33-34,38 H,6-25,27,29-32H2,1-5H3,(H-,36,39,40,41)/b28-26+/t33-,34+/m0/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(NC(CCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCC CCCCCCC
MS Spectra	View MoNA MS spectra
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 44 Rings 0 Aromatic Rings 0 Rotatable Bonds 32   van der Waals Molecular Volume 703.35 Topological Polar Surface Area 107.92 Hydrogen Bond Donors 2 Hydrogen Bond Acceptors 7   logP 9.65 Molar Refractivity 184.90