Np mrd loader

Showing NP-Card for 2,5-pyrazinedipropanoic acid (NP0044090)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version1.0
Created at2021-11-12 23:49:29 UTC
Updated at2021-11-26 17:45:19 UTC
NP-MRD IDNP0044090
Secondary Accession NumbersNone
Natural Product Identification
Common Name2,5-pyrazinedipropanoic acid
Description2,5-Pyrazinedipropanoic acid belongs to the class of organic compounds known as pyrazines. Pyrazines are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms. It was first documented in 2014 (PMID: 25419997). Based on a literature review very few articles have been published on 2,5-Pyrazinedipropanoic acid.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0044090 (2,5-pyrazinedipropanoic acid)


  Mrv1652311132100492D          

 16 16  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
  6 16  1  0  0  0  0
M  END
Download

3D MOL for NP0044090 (2,5-pyrazinedipropanoic acid)

     RDKit          3D

 28 28  0  0  0  0  0  0  0  0999 V2000
    5.2540    1.2709   -0.7198 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8285    0.5438    0.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7092   -0.2044    0.9408 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3844    0.4871    0.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7469   -0.3934   -0.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3033   -0.4749   -0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5188   -1.2288   -1.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8183   -1.2797   -0.8918 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3343   -0.6116    0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7937   -0.7071    0.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5032    0.4188   -0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9587    0.3085   -0.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4425   -0.5901    0.5993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8248    1.2056   -0.7093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5494    0.1460    0.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7687    0.1831    0.7182 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5259    0.2243    1.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1949    0.0850    1.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9901    1.5201    0.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8894    0.0132   -1.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2572   -1.3786   -0.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9114   -1.7732   -2.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9993   -0.6321    1.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2137   -1.6620    0.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2739    0.3396   -1.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0809    1.3727   -0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5590    2.1258   -1.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9312    0.6915    1.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
  2  1  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 14  1  0
 12 13  2  0
  9 15  1  0
 15 16  2  0
 16  6  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  7 22  1  0
 10 23  1  0
 10 24  1  0
 11 25  1  0
 11 26  1  0
 14 27  1  0
 15 28  1  0
M  END
Download

3D SDF for NP0044090 (2,5-pyrazinedipropanoic acid)


  Mrv1652311132100492D          

 16 16  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
  6 16  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0044090

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)CCC1=CN=C(CCC(O)=O)C=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N2O4/c13-9(14)3-1-7-5-12-8(6-11-7)2-4-10(15)16/h5-6H,1-4H2,(H,13,14)(H,15,16)

> <INCHI_KEY>
LPCBENZWRKDJSS-UHFFFAOYSA-N

> <FORMULA>
C10H12N2O4

> <MOLECULAR_WEIGHT>
224.216

> <EXACT_MASS>
224.079706874

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
22.148718953782026

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[5-(2-carboxyethyl)pyrazin-2-yl]propanoic acid

> <ALOGPS_LOGP>
-0.30

> <JCHEM_LOGP>
-0.5496332059999999

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.9392935876287423

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.33541223275967

> <JCHEM_PKA_STRONGEST_BASIC>
0.14165172929998027

> <JCHEM_POLAR_SURFACE_AREA>
100.38000000000001

> <JCHEM_REFRACTIVITY>
52.7138

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.89e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[5-(2-carboxyethyl)pyrazin-2-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0044090 (2,5-pyrazinedipropanoic acid)

Download
PDB for NP0044090 (2,5-pyrazinedipropanoic acid)
HEADER    PROTEIN                                 13-NOV-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-NOV-21         0                                  
HETATM    1  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       2.667  -0.000   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   16                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    9   16                                                       
CONECT   16   15    6                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

Download
3D PDB for NP0044090 (2,5-pyrazinedipropanoic acid)
Download
SMILES for NP0044090 (2,5-pyrazinedipropanoic acid)
OC(=O)CCC1=CN=C(CCC(O)=O)C=N1
Download
INCHI for NP0044090 (2,5-pyrazinedipropanoic acid)
InChI=1S/C10H12N2O4/c13-9(14)3-1-7-5-12-8(6-11-7)2-4-10(15)16/h5-6H,1-4H2,(H,13,14)(H,15,16)
Download
View in JSmol
Synonyms
ValueSource
2,5-PyrazinedipropanoateGenerator
Chemical FormulaC10H12N2O4
Average Mass224.2160 Da
Monoisotopic Mass224.07971 Da
IUPAC Name3-[5-(2-carboxyethyl)pyrazin-2-yl]propanoic acid
Traditional Name3-[5-(2-carboxyethyl)pyrazin-2-yl]propanoic acid
CAS Registry NumberNot Available
SMILES
OC(=O)CCC1=CN=C(CCC(O)=O)C=N1
InChI Identifier
InChI=1S/C10H12N2O4/c13-9(14)3-1-7-5-12-8(6-11-7)2-4-10(15)16/h5-6H,1-4H2,(H,13,14)(H,15,16)
InChI KeyLPCBENZWRKDJSS-UHFFFAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 50 MHz, Dimethylsulfoxide-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 150 MHz, Dimethylsulfoxide-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 250 MHz, Dimethylsulfoxide-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 175 MHz, Dimethylsulfoxide-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, Dimethylsulfoxide-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, Dimethylsulfoxide-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 225 MHz, Dimethylsulfoxide-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, Dimethylsulfoxide-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 125 MHz, Dimethylsulfoxide-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 25 MHz, Dimethylsulfoxide-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, Dimethylsulfoxide-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, Dimethylsulfoxide-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, Dimethylsulfoxide-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, Dimethylsulfoxide-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, Dimethylsulfoxide-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, Dimethylsulfoxide-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, Dimethylsulfoxide-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, Dimethylsulfoxide-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, Dimethylsulfoxide-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, Dimethylsulfoxide-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
  • Daldinia eschscholzii
    • Chemical Taxonomy
    Description Belongs to the class of organic compounds known as pyrazines. Pyrazines are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms.
    KingdomOrganic compounds  
    Super ClassOrganoheterocyclic compounds  
    ClassDiazines  
    Sub ClassPyrazines  
    Direct ParentPyrazines  
    Alternative Parents
    Substituents
    • Pyrazine
      • 

    • Dicarboxylic acid or derivatives
      • 

    • Heteroaromatic compound
      • 

    • Azacycle
      • 

    • Carboxylic acid
      • 

    • Carboxylic acid derivative
      • 

    • Organic nitrogen compound
      • 

    • Organic oxygen compound
      • 

    • Organic oxide
      • 

    • Hydrocarbon derivative
      • 

    • Organooxygen compound
      • 

    • Organonitrogen compound
      • 

    • Carbonyl group
      • 

    • Aromatic heteromonocyclic compound
    Molecular FrameworkAromatic heteromonocyclic 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
    logP-0.3ALOGPS
    logP-0.55ChemAxon
    logS-2.4ALOGPS
    pKa (Strongest Acidic)3.34ChemAxon
    pKa (Strongest Basic)0.14ChemAxon
    Physiological Charge-2ChemAxon
    Hydrogen Acceptor Count6ChemAxon
    Hydrogen Donor Count2ChemAxon
    Polar Surface Area100.38 ŲChemAxon
    Rotatable Bond Count6ChemAxon
    Refractivity52.71 m³·mol⁻¹ChemAxon
    Polarizability22.15 ųChemAxon
    Number of Rings1ChemAxon
    BioavailabilityYesChemAxon
    Rule of FiveYesChemAxon
    Ghose FilterNoChemAxon
    Veber's RuleNoChemAxon
    MDDR-like RuleNoChemAxon
    HMDB IDNot Available
    DrugBank IDNot Available
    Phenol Explorer Compound IDNot Available
    FoodDB IDNot Available
    KNApSAcK IDNot Available
    Chemspider ID10372728  
    KEGG Compound IDNot Available
    BioCyc IDNot Available
    BiGG IDNot Available
    Wikipedia LinkNot Available
    METLIN IDNot Available
    PubChem Compound21727526  
    PDB IDNot Available
    ChEBI IDNot Available
    Good Scents IDNot Available
    References
    General References
    1. Hu ZX, Xue YB, Bi XB, Zhang JW, Luo ZW, Li XN, Yao GM, Wang JP, Zhang YH: Five new secondary metabolites produced by a marine-associated fungus, Daldinia eschscholzii. Mar Drugs. 2014 Nov 20;12(11):5563-75. doi: 10.3390/md12115563. [PubMed:25419997  ]