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Showing NP-Card for Imidazolelactic acid (NP0086947)

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Record Information
Version2.0
Created at2022-05-11 16:35:25 UTC
Updated at2022-05-11 16:35:25 UTC
NP-MRD IDNP0086947
Secondary Accession NumbersNone
Natural Product Identification
Common NameImidazolelactic acid
DescriptionImidazolelactic acid, also known as 1-imidazolelactate, belongs to the class of organic compounds known as imidazolyl carboxylic acids and derivatives. These are organic compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an imidazole ring. Imidazolelactic acid is a very strong basic compound (based on its pKa). Imidazolelactic acid exists in all living organisms, ranging from bacteria to humans. Imidazolelactic acid is a potentially toxic compound. An imidazolyl carboxylic acid that is lactic acid in which one of the methyl hydrogens is substituted by an imidazol-1-yl group.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0086947 (Imidazolelactic acid)


  Mrv0541 02231219292D          

 11 11  0  0  0  0            999 V2000
   21.4255  -11.0815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4255  -12.7315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8545  -12.7315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8545  -10.2565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2670   -8.9869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1400  -11.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8545  -11.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1400  -12.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5219   -9.7715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1871   -9.7715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4420   -8.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  8  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
Download

3D MOL for NP0086947 (Imidazolelactic acid)

     RDKit          3D

 19 19  0  0  0  0  0  0  0  0999 V2000
   -1.6054    1.7833   -1.4996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6970    1.0364   -0.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1274    1.5868    0.6879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3733   -0.3965   -0.5483 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5573   -0.9970    0.6734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0117   -0.6811   -1.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724   -0.2296   -0.3293 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6764   -0.9625    0.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6858   -0.1838    1.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6235    0.9910    0.5482 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6506    0.9820   -0.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0763    1.9784    0.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1151   -0.8726   -1.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4372   -1.4648    0.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0300   -1.7724   -1.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0075   -0.1838   -2.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4943   -1.9741    0.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3657   -0.4670    1.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4096    1.8275   -1.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  4  2  1  0
  2  3  1  0
  2  1  2  0
 11  7  1  0
  5 14  1  0
  4 13  1  6
  6 15  1  0
  6 16  1  0
  8 17  1  0
  9 18  1  0
 11 19  1  0
  3 12  1  0
M  END
Download

3D SDF for NP0086947 (Imidazolelactic acid)


  Mrv0541 02231219292D          

 11 11  0  0  0  0            999 V2000
   21.4255  -11.0815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4255  -12.7315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8545  -12.7315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8545  -10.2565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2670   -8.9869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1400  -11.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8545  -11.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1400  -12.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5219   -9.7715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1871   -9.7715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4420   -8.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  8  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0086947

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(CN1C=CN=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H8N2O3/c9-5(6(10)11)3-8-2-1-7-4-8/h1-2,4-5,9H,3H2,(H,10,11)

> <INCHI_KEY>
JTYMXXCJQKGGFG-UHFFFAOYSA-N

> <FORMULA>
C6H8N2O3

> <MOLECULAR_WEIGHT>
156.1393

> <EXACT_MASS>
156.053492132

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
14.095952507749399

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-3-(1H-imidazol-1-yl)propanoic acid

> <ALOGPS_LOGP>
-1.18

> <JCHEM_LOGP>
-1.7403910215411036

> <ALOGPS_LOGS>
-1.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.743493362977556

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3880001652171656

> <JCHEM_PKA_STRONGEST_BASIC>
6.772984984070201

> <JCHEM_POLAR_SURFACE_AREA>
75.35

> <JCHEM_REFRACTIVITY>
36.0317

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-3-(imidazol-1-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0086947 (Imidazolelactic acid)

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PDB for NP0086947 (Imidazolelactic acid)
HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      39.994 -20.685   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      39.994 -23.765   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      42.662 -23.765   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      42.662 -19.145   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0      43.432 -16.776   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      41.328 -21.455   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      42.662 -20.685   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      41.328 -22.995   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      43.908 -18.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      41.416 -18.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      41.892 -16.776   0.000  0.00  0.00           C+0
CONECT    1    6                                                            
CONECT    2    8                                                            
CONECT    3    8                                                            
CONECT    4    7    9   10                                                  
CONECT    5    9   11                                                       
CONECT    6    1    7    8                                                  
CONECT    7    4    6                                                       
CONECT    8    2    3    6                                                  
CONECT    9    4    5                                                       
CONECT   10    4   11                                                       
CONECT   11    5   10                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END

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3D PDB for NP0086947 (Imidazolelactic acid)
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SMILES for NP0086947 (Imidazolelactic acid)
OC(CN1C=CN=C1)C(O)=O
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INCHI for NP0086947 (Imidazolelactic acid)
InChI=1S/C6H8N2O3/c9-5(6(10)11)3-8-2-1-7-4-8/h1-2,4-5,9H,3H2,(H,10,11)
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View in JSmol
Synonyms
ValueSource
1-Imidazolelactic acidChEBI
2-Hydroxy-3-(1H-imidazol-1-yl)propanoic acidChEBI
1-ImidazolelactateGenerator
2-Hydroxy-3-(1H-imidazol-1-yl)propanoateGenerator
ImidazolelactateGenerator
3-(Imidazol-1-yl)lactateHMDB
2-Hydroxy-3-[4-imidazolyl]-propanoateHMDB
2-Hydroxy-3-[4-imidazolyl]-propanoic acidHMDB
Imidazolelactic acidMeSH
Chemical FormulaC6H8N2O3
Average Mass156.1393 Da
Monoisotopic Mass156.05349 Da
IUPAC Name2-hydroxy-3-(1H-imidazol-1-yl)propanoic acid
Traditional Name2-hydroxy-3-(imidazol-1-yl)propanoic acid
CAS Registry NumberNot Available
SMILES
OC(CN1C=CN=C1)C(O)=O
InChI Identifier
InChI=1S/C6H8N2O3/c9-5(6(10)11)3-8-2-1-7-4-8/h1-2,4-5,9H,3H2,(H,10,11)
InChI KeyJTYMXXCJQKGGFG-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Anas platyrhynchosFooDB
AnatidaeFooDB
Anser anserFooDB
Bison bisonFooDB
Bos taurusFooDB
Bos taurus X Bison bisonFooDB
Bubalus bubalisFooDB
Capra aegagrus hircusFooDB
CervidaeFooDB
Cervus canadensisFooDB
ColumbaFooDB
ColumbidaeFooDB
Dromaius novaehollandiaeFooDB
Equus caballusFooDB
Gallus gallusFooDB
Lagopus mutaFooDB
LeporidaeFooDB
Lepus timidusFooDB
Melanitta fuscaFooDB
Meleagris gallopavoFooDB
Numida meleagrisFooDB
OdocoileusFooDB
OryctolagusFooDB
Ovis ariesFooDB
PhasianidaeFooDB
Phasianus colchicusFooDB
Struthio camelusFooDB
Sus scrofaFooDB
Sus scrofa domesticaFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as imidazolyl carboxylic acids and derivatives. These are organic compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an imidazole ring.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassAzoles  
Sub ClassImidazoles  
Direct ParentImidazolyl carboxylic acids and derivatives  
Alternative Parents
Substituents
  • Imidazolyl carboxylic acid derivative
    • 

  • Alpha-hydroxy acid
    • 

  • Hydroxy acid
    • 

  • N-substituted imidazole
    • 

  • Heteroaromatic compound
    • 

  • Secondary alcohol
    • 

  • Carboxylic acid derivative
    • 

  • Carboxylic acid
    • 

  • Azacycle
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Alcohol
    • 

  • Organonitrogen compound
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organopnictogen compound
    • 

  • Organic oxygen compound
    • 

  • Carbonyl group
    • 

  • Organic nitrogen compound
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
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-1.2ALOGPS
logP-1.7ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)3.39ChemAxon
pKa (Strongest Basic)6.77ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area75.35 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity36.03 m³·mol⁻¹ChemAxon
Polarizability14.1 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0002320  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB022962  
KNApSAcK IDNot Available
Chemspider ID404046  
KEGG Compound IDC05132  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID6617  
PubChem Compound459122  
PDB IDNot Available
ChEBI ID70808  
Good Scents IDNot Available
References
General References