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Showing NP-Card for alpha-Iminosuccinic acid (NP0055016)

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Record Information
Version1.0
Created at2022-04-28 01:11:18 UTC
Updated at2022-04-28 01:11:18 UTC
NP-MRD IDNP0055016
Secondary Accession NumbersNone
Natural Product Identification
Common Namealpha-Iminosuccinic acid
DescriptionIminoaspartic acid, also known as iminosuccinate or iminoaspartate, belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. Iminoaspartic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Iminoaspartic acid exists in all living species, ranging from bacteria to humans. alpha-Iminosuccinic acid is found in Corydalis yanhusuo , Nicotiana tabacum and Thermotoga maritima. A succinic acid derivative having an imino group at the 2-position.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0055016 (alpha-Iminosuccinic acid)


  Mrv0541 02231218562D          

  9  8  0  0  0  0            999 V2000
    0.3202    0.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3926   -0.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0329   -0.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3164    0.9224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1130    0.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7495    0.0991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0291   -1.1511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8257   -0.3278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1167    0.9185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
M  END
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3D MOL for NP0055016 (alpha-Iminosuccinic acid)

     RDKit          3D

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.2244    2.0849   -1.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8761    1.5289   -0.5979 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6653    0.2726   -0.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5447   -0.3529   -0.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4619   -0.7460    0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0130   -1.4043    1.1549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8169   -0.3916    0.1800 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6144   -0.3684    0.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5160   -1.5724    0.9038 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6978    0.3360    1.0740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0172    0.2905   -1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2660   -1.3216   -1.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9917    0.6218    0.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5173    1.0225    1.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0
  5  6  2  0
  5  4  1  0
  4  3  1  0
  3  2  2  0
  3  8  1  0
  8 10  1  0
  8  9  2  0
  7 13  1  0
  4 11  1  0
  4 12  1  0
  2  1  1  0
 10 14  1  0
M  END
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3D SDF for NP0055016 (alpha-Iminosuccinic acid)


  Mrv0541 02231218562D          

  9  8  0  0  0  0            999 V2000
    0.3202    0.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3926   -0.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0329   -0.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3164    0.9224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1130    0.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7495    0.0991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0291   -1.1511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8257   -0.3278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1167    0.9185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0055016

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)CC(=N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H5NO4/c5-2(4(8)9)1-3(6)7/h5H,1H2,(H,6,7)(H,8,9)

> <INCHI_KEY>
NMUOATVLLQEYHI-UHFFFAOYSA-N

> <FORMULA>
C4H5NO4

> <MOLECULAR_WEIGHT>
131.0868

> <EXACT_MASS>
131.021857653

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
10.554870288773309

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-iminobutanedioic acid

> <ALOGPS_LOGP>
-0.83

> <JCHEM_LOGP>
-0.511461691327299

> <ALOGPS_LOGS>
-1.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.9836401352027853

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.281960006543796

> <JCHEM_PKA_STRONGEST_BASIC>
2.4824191793309613

> <JCHEM_POLAR_SURFACE_AREA>
98.44999999999999

> <JCHEM_REFRACTIVITY>
36.8058

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
iminosuccinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0055016 (alpha-Iminosuccinic acid)

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PDB for NP0055016 (alpha-Iminosuccinic 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  C   UNK     0       0.598   0.171   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.733  -0.598   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.928  -0.598   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       0.591   1.722   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -2.078   0.164   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.266   0.185   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       1.921  -2.149   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -3.408  -0.612   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -2.085   1.715   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5                                                       
CONECT    3    1    6    7                                                  
CONECT    4    1                                                            
CONECT    5    2    8    9                                                  
CONECT    6    3                                                            
CONECT    7    3                                                            
CONECT    8    5                                                            
CONECT    9    5                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END

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3D PDB for NP0055016 (alpha-Iminosuccinic acid)
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SMILES for NP0055016 (alpha-Iminosuccinic acid)
OC(=O)CC(=N)C(O)=O
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INCHI for NP0055016 (alpha-Iminosuccinic acid)
InChI=1S/C4H5NO4/c5-2(4(8)9)1-3(6)7/h5H,1H2,(H,6,7)(H,8,9)
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Synonyms
ValueSource
IminoaspartateChEBI
IminosuccinateChEBI
Iminosuccinic acidChEBI
alpha-IminosuccinateHMDB
Imino-butanedioateHMDB
Imino-butanedioic acidHMDB
Chemical FormulaC4H5NO4
Average Mass131.0868 Da
Monoisotopic Mass131.02186 Da
IUPAC Name2-iminobutanedioic acid
Traditional Nameiminosuccinic acid
CAS Registry NumberNot Available
SMILES
OC(=O)CC(=N)C(O)=O
InChI Identifier
InChI=1S/C4H5NO4/c5-2(4(8)9)1-3(6)7/h5H,1H2,(H,6,7)(H,8,9)
InChI KeyNMUOATVLLQEYHI-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
Corydalis yanhusuoPlant
Dromaius novaehollandiaeFooDB
Equus caballusFooDB
Gallus gallusFooDB
Lagopus mutaFooDB
LeporidaeFooDB
Lepus timidusFooDB
Melanitta fuscaFooDB
Meleagris gallopavoFooDB
Nicotiana tabacumPlant
Numida meleagrisFooDB
OdocoileusFooDB
OryctolagusFooDB
Ovis ariesFooDB
PhasianidaeFooDB
Phasianus colchicusFooDB
Struthio camelusFooDB
Sus scrofaFooDB
Sus scrofa domesticaFooDB
Thermotoga maritima--
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassDicarboxylic acids and derivatives  
Direct ParentDicarboxylic acids and derivatives  
Alternative Parents
Substituents
  • Fatty acid
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Ketimine
    • 

  • Carboxylic acid
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Imine
    • 

  • Carbonyl group
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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-0.83ALOGPS
logP-0.51ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)3.28ChemAxon
pKa (Strongest Basic)2.48ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area98.45 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity36.81 m³·mol⁻¹ChemAxon
Polarizability10.55 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0001131  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB022443  
KNApSAcK IDC00007565  
Chemspider ID13628208  
KEGG Compound IDC05840  
BioCyc IDIMINOASPARTATE  
BiGG IDNot Available
Wikipedia LinkIminosuccinic acid  
METLIN ID6025  
PubChem Compound796  
PDB IDNot Available
ChEBI ID50616  
Good Scents IDNot Available
References
General ReferencesNot Available