NP-MRD: Showing NP-Card for 4-hydroxy-2-nonenal-glutathione conjugate (NP0339844)

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Record Information

Version

2.0

Created at

2024-09-11 23:49:29 UTC

Updated at

2024-09-11 23:49:29 UTC

NP-MRD ID

NP0339844

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-hydroxy-2-nonenal-glutathione conjugate

Description

4-Hydroxy-2-nonenal-glutathione conjugate belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review very few articles have been published on 4-hydroxy-2-nonenal-glutathione conjugate.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05272302212D          

 31 30  0  0  0  0            999 V2000
    7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    7.4763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.0013    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    6.2388    0.0000 N   0  3  0  0  0  1  0  0  0  0  0  0
   18.6651    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    4.1763    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.3783    4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    3.7638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    3.7638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    2.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    2.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    2.9388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    1.7013    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
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 14 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  CHG  3  21   1  24  -1  31  -1
M  RAD  1  21   2
M  END


  Mrv2104 05272302212D          

 31 30  0  0  0  0            999 V2000
    7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    7.4763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.0013    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    6.2388    0.0000 N   0  3  0  0  0  1  0  0  0  0  0  0
   18.6651    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    4.1763    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.3783    4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    3.7638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    3.7638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    2.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    2.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    2.9388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    1.7013    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
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 14 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  CHG  3  21   1  24  -1  31  -1
M  RAD  1  21   2
M  END
> <DATABASE_ID>
NP0339844

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1/C19H31N3O8S/c1-2-3-4-5-14(24)15(8-9-23)31-11-13(18(28)21-10-17(26)27)22-16(25)7-6-12(20)19(29)30/h9,12-15,24H,2-8,10-11H2,1H3,(H,21,28)(H,22,25)(H,26,27)(H,29,30)/q+1/p-2

> <INCHI_KEY>
VEBHIQDMOXSWEA-UHFFFAOYNA-L

> <FORMULA>
C19H29N3O8S

> <MOLECULAR_WEIGHT>
459.51

> <EXACT_MASS>
459.16808466

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
46.03099659700838

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-2.117051165209279

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.655585966889656

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.599895101642714

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9726940303209197

> <JCHEM_POLAR_SURFACE_AREA>
198.82

> <JCHEM_REFRACTIVITY>
132.66029999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
1

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

> <JCHEM_VEBER_RULE>
0

$$$$

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      14.836  10.106   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.504  10.106   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.837   9.336   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.171  10.106   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.505   9.336   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      21.505   7.796   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      22.838  10.106   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      22.838  11.646   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.505  12.416   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      21.505  13.956   0.000  0.00  0.00           O+0
HETATM   12  S   UNK     0      24.172   9.336   0.000  0.00  0.00           S+0
HETATM   13  C   UNK     0      25.506  10.106   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      26.839   9.336   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      28.173  10.106   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      29.507   9.336   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      29.507   7.796   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      30.840  10.106   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      32.174   9.336   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      33.508  10.106   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      33.508  11.646   0.000  0.00  0.00           N+1
HETATM   22  C   UNK     0      34.842   9.336   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      36.175  10.106   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      34.842   7.796   0.000  0.00  0.00           O-1
HETATM   25  C   UNK     0      26.839   7.796   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      25.506   7.026   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0      28.173   7.026   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      28.173   5.486   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      29.507   4.716   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      30.840   5.486   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      29.507   3.176   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   25                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   14   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   60    0
END

View in JSmol

Synonyms

Value	Source
4-Hydroxy-2-nonenal-glutathione conjugic acid	Generator

Chemical Formula

C₁₉H₂₉N₃O₈S

Average Mass

459.5100 Da

Monoisotopic Mass

459.16808 Da

IUPAC Name

[1-carboxylato-3-({1-[(carboxylatomethyl)carbamoyl]-2-[(4-hydroxy-1-oxononan-3-yl)sulfanyl]ethyl}carbamoyl)propyl]azaniumyl

Traditional Name

(1-carboxylato-3-{[1-(carboxylatomethylcarbamoyl)-2-[(4-hydroxy-1-oxononan-3-yl)sulfanyl]ethyl]carbamoyl}propyl)ammonio

CAS Registry Number

Not Available

SMILES

CCCCCC(O)C(CC=O)SCC(NC(=O)CCC([N+])C([O-])=O)C(=O)NCC([O-])=O

InChI Identifier

InChI=1/C19H31N3O8S/c1-2-3-4-5-14(24)15(8-9-23)31-11-13(18(28)21-10-17(26)27)22-16(25)7-6-12(20)19(29)30/h9,12-15,24H,2-8,10-11H2,1H3,(H,21,28)(H,22,25)(H,26,27)(H,29,30)/q+1/p-2

InChI Key

VEBHIQDMOXSWEA-UHFFFAOYNA-L

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Gamma-glutamyl alpha peptide
Glutamine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Cysteine or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Hydroxy fatty acid
Thia fatty acid
N-acyl-amine
Fatty acyl
Fatty acid
Fatty amide
Dicarboxylic acid or derivatives
Alpha-hydrogen aldehyde
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Carboxylic acid salt
Thioether
Sulfenyl compound
Carboxylic acid
Dialkylthioether
Alcohol
Aldehyde
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Organic salt
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organic anion
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-2.1	ChemAxon
pKa (Strongest Acidic)	2.6	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	198.82 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	132.66 m³·mol⁻¹	ChemAxon
Polarizability	46.03 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 4-hydroxy-2-nonenal-glutathione conjugate (NP0339844)

MOL for NP0339844 (4-hydroxy-2-nonenal-glutathione conjugate)

3D MOL for NP0339844 (4-hydroxy-2-nonenal-glutathione conjugate)

3D SDF for NP0339844 (4-hydroxy-2-nonenal-glutathione conjugate)

3D-SDF for NP0339844 (4-hydroxy-2-nonenal-glutathione conjugate)

PDB for NP0339844 (4-hydroxy-2-nonenal-glutathione conjugate)

3D PDB for NP0339844 (4-hydroxy-2-nonenal-glutathione conjugate)

SMILES for NP0339844 (4-hydroxy-2-nonenal-glutathione conjugate)

INCHI for NP0339844 (4-hydroxy-2-nonenal-glutathione conjugate)

Structure for NP0339844 (4-hydroxy-2-nonenal-glutathione conjugate)

3D Structure for NP0339844 (4-hydroxy-2-nonenal-glutathione conjugate)