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Showing NP-Card for 4-hydroxy-2-nonenal-[L-Cys] conjugate (NP0339843)

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Record Information
Version2.0
Created at2024-09-11 23:49:09 UTC
Updated at2024-09-11 23:49:09 UTC
NP-MRD IDNP0339843
Secondary Accession NumbersNone
Natural Product Identification
Common Name4-hydroxy-2-nonenal-[L-Cys] conjugate
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0339843 (4-hydroxy-2-nonenal-[L-Cys] conjugate)


  Mrv2104 05272302212D          

 18 17  0  0  0  0            999 V2000
    3.5211    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    0.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    4.0954    0.0000 N   0  3  0  0  0  1  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.0329    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  CHG  2  15   1  18  -1
M  RAD  1  15   2
M  END
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3D MOL for NP0339843 (4-hydroxy-2-nonenal-[L-Cys] conjugate)

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3D SDF for NP0339843 (4-hydroxy-2-nonenal-[L-Cys] conjugate)

  Mrv2104 05272302212D          

 18 17  0  0  0  0            999 V2000
    3.5211    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    0.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    4.0954    0.0000 N   0  3  0  0  0  1  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.0329    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  CHG  2  15   1  18  -1
M  RAD  1  15   2
M  END
> <DATABASE_ID>
NP0339843

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC(O)C(CC=O)SCC([N+])C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1/C12H21NO4S/c1-2-3-4-5-10(15)11(6-7-14)18-8-9(13)12(16)17/h7,9-11,15H,2-6,8H2,1H3,(H,16,17)/q+1/p-1

> <INCHI_KEY>
XJUXNVLIARNBIH-UHFFFAOYNA-M

> <FORMULA>
C12H20NO4S

> <MOLECULAR_WEIGHT>
274.36

> <EXACT_MASS>
274.111304302

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
28.975908980023593

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{1-carboxylato-2-[(4-hydroxy-1-oxononan-3-yl)sulfanyl]ethyl}azaniumyl

> <JCHEM_LOGP>
-0.12209822320927818

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.592201320536114

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.952439485554091

> <JCHEM_PKA_STRONGEST_BASIC>
-2.974955149226732

> <JCHEM_POLAR_SURFACE_AREA>
100.49000000000001

> <JCHEM_REFRACTIVITY>
80.9319

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
{1-carboxylato-2-[(4-hydroxy-1-oxononan-3-yl)sulfanyl]ethyl}ammonio

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0339843 (4-hydroxy-2-nonenal-[L-Cys] conjugate)
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PDB for NP0339843 (4-hydroxy-2-nonenal-[L-Cys] conjugate)
HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  C   UNK     0       6.573   5.335   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.906   6.105   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.241   6.105   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      13.241   7.645   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      14.575   5.335   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.575   3.795   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.908   3.025   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      15.908   1.485   0.000  0.00  0.00           O+0
HETATM   12  S   UNK     0      15.908   6.105   0.000  0.00  0.00           S+0
HETATM   13  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      18.576   7.645   0.000  0.00  0.00           N+1
HETATM   16  C   UNK     0      19.909   5.335   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      21.243   6.105   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      19.909   3.795   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    8   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   34    0
END

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3D PDB for NP0339843 (4-hydroxy-2-nonenal-[L-Cys] conjugate)
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SMILES for NP0339843 (4-hydroxy-2-nonenal-[L-Cys] conjugate)
CCCCCC(O)C(CC=O)SCC([N+])C([O-])=O
Download
INCHI for NP0339843 (4-hydroxy-2-nonenal-[L-Cys] conjugate)
InChI=1/C12H21NO4S/c1-2-3-4-5-10(15)11(6-7-14)18-8-9(13)12(16)17/h7,9-11,15H,2-6,8H2,1H3,(H,16,17)/q+1/p-1
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SynonymsNot Available
Chemical FormulaC12H20NO4S
Average Mass274.3600 Da
Monoisotopic Mass274.11130 Da
IUPAC Name{1-carboxylato-2-[(4-hydroxy-1-oxononan-3-yl)sulfanyl]ethyl}azaniumyl
Traditional Name{1-carboxylato-2-[(4-hydroxy-1-oxononan-3-yl)sulfanyl]ethyl}ammonio
CAS Registry NumberNot Available
SMILES
CCCCCC(O)C(CC=O)SCC([N+])C([O-])=O
InChI Identifier
InChI=1/C12H21NO4S/c1-2-3-4-5-10(15)11(6-7-14)18-8-9(13)12(16)17/h7,9-11,15H,2-6,8H2,1H3,(H,16,17)/q+1/p-1
InChI KeyXJUXNVLIARNBIH-UHFFFAOYNA-M
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.12ChemAxon
pKa (Strongest Acidic)2.95ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area100.49 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity80.93 m³·mol⁻¹ChemAxon
Polarizability28.98 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available