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Showing NP-Card for 5-hydroxy-6-oxo-1,2-dihydroindole-2-carboxylic acid (NP0195630)

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Record Information
Version2.0
Created at2022-09-04 13:31:46 UTC
Updated at2022-09-04 13:31:46 UTC
NP-MRD IDNP0195630
Secondary Accession NumbersNone
Natural Product Identification
Common Name5-hydroxy-6-oxo-1,2-dihydroindole-2-carboxylic acid
Description5-Hydroxy-6-oxo-2,6-dihydro-1H-indole-2-carboxylic acid belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Based on a literature review very few articles have been published on 5-hydroxy-6-oxo-2,6-dihydro-1H-indole-2-carboxylic acid.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0195630 (5-hydroxy-6-oxo-1,2-dihydroindole-2-carboxylic acid)


  Mrv1652309042215312D          

 14 15  0  0  0  0            999 V2000
    2.7845    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    2.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  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
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
Download

3D MOL for NP0195630 (5-hydroxy-6-oxo-1,2-dihydroindole-2-carboxylic acid)

     RDKit          3D

 21 22  0  0  0  0  0  0  0  0999 V2000
    3.3966   -1.1845    1.8217 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4445   -0.7399    1.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1137   -1.3256    1.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1249   -0.8341    0.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2384   -1.1947    0.3384 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8777   -0.3503   -0.6144 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0510    0.3656   -0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3263    0.1474    1.1572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8327    1.2422   -0.7801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8340    0.5626   -1.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2962    0.2732   -0.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6559    0.8633   -0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6251    0.3710    0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9090    0.9328    0.1137 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9420   -2.1585    1.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7339   -1.9673    0.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2157   -0.9500   -1.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8452    2.2112   -0.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9257    1.3763   -1.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8013    1.6923   -1.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5715    0.6672   -0.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  7  1  0
  7  8  2  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  3  2  0
  3  2  1  0
  2  1  2  0
  2 13  1  0
 13 14  1  0
 13 12  2  0
 12 11  1  0
 11 10  2  0
 10  6  1  0
 11  4  1  0
  9 18  1  0
  6 17  1  6
  5 16  1  0
  3 15  1  0
 14 21  1  0
 12 20  1  0
 10 19  1  0
M  END
Download

3D SDF for NP0195630 (5-hydroxy-6-oxo-1,2-dihydroindole-2-carboxylic acid)


  Mrv1652309042215312D          

 14 15  0  0  0  0            999 V2000
    2.7845    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    2.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  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
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0195630

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)C1NC2=CC(=O)C(O)=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h1-3,6,10-11H,(H,13,14)

> <INCHI_KEY>
WEVQLTIEFPKGFU-UHFFFAOYSA-N

> <FORMULA>
C9H7NO4

> <MOLECULAR_WEIGHT>
193.158

> <EXACT_MASS>
193.037507709

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
17.667856909532997

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-6-oxo-2,6-dihydro-1H-indole-2-carboxylic acid

> <JCHEM_LOGP>
-0.6565100656666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.302953341615067

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6965276171032206

> <JCHEM_PKA_STRONGEST_BASIC>
-3.71196265719687

> <JCHEM_POLAR_SURFACE_AREA>
86.63000000000001

> <JCHEM_REFRACTIVITY>
50.0687

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-6-oxo-1,2-dihydroindole-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0195630 (5-hydroxy-6-oxo-1,2-dihydroindole-2-carboxylic acid)

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PDB for NP0195630 (5-hydroxy-6-oxo-1,2-dihydroindole-2-carboxylic acid)
HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  O   UNK     0       5.198   1.303   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -0.268   1.597   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.713   2.843   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.483   1.509   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -3.483   4.177   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.268   4.089   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.198   4.383   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    6   11                                                       
CONECT   11   10    4   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12    2   14                                                  
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END

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3D PDB for NP0195630 (5-hydroxy-6-oxo-1,2-dihydroindole-2-carboxylic acid)
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SMILES for NP0195630 (5-hydroxy-6-oxo-1,2-dihydroindole-2-carboxylic acid)
OC(=O)C1NC2=CC(=O)C(O)=CC2=C1
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INCHI for NP0195630 (5-hydroxy-6-oxo-1,2-dihydroindole-2-carboxylic acid)
InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h1-3,6,10-11H,(H,13,14)
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View in JSmol
Synonyms
ValueSource
5-Hydroxy-6-oxo-2,6-dihydro-1H-indole-2-carboxylateGenerator
Chemical FormulaC9H7NO4
Average Mass193.1580 Da
Monoisotopic Mass193.03751 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
OC(=O)C1NC2=CC(=O)C(O)=CC2=C1
InChI Identifier
InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h1-3,6,10-11H,(H,13,14)
InChI KeyWEVQLTIEFPKGFU-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAmino acids, peptides, and analogues  
Direct ParentAlpha amino acids  
Alternative Parents
Substituents
  • Alpha-amino acid
    • 

  • Indole or derivatives
    • 

  • Pyrroline carboxylic acid
    • 

  • Pyrroline carboxylic acid or derivatives
    • 

  • Pyrroline
    • 

  • Vinylogous amide
    • 

  • Ketone
    • 

  • Amino acid
    • 

  • Cyclic ketone
    • 

  • Carboxylic acid
    • 

  • Secondary aliphatic amine
    • 

  • Enamine
    • 

  • Enol
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Azacycle
    • 

  • Organoheterocyclic compound
    • 

  • Secondary amine
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Organonitrogen compound
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic nitrogen compound
    • 

  • Amine
    • 

  • Carbonyl group
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
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
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID4588667  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5485229  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]