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Showing NP-Card for isoglutamic acid (NP0168401)

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Record Information
Version2.0
Created at2022-09-03 04:12:36 UTC
Updated at2022-09-03 04:12:36 UTC
NP-MRD IDNP0168401
Secondary Accession NumbersNone
Natural Product Identification
Common Nameisoglutamic acid
DescriptionIsoglutamic acid, also known as 3-aminoglutarate or isoglutamate, belongs to the class of organic compounds known as amino fatty acids. These are fatty acids containing an amine group. isoglutamic acid is found in Chondria armata. isoglutamic acid was first documented in 1965 (PMID: 14283681). Isoglutamic acid is a very strong basic compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0168401 (isoglutamic acid)


  Mrv1652305062021432D          

 10  9  0  0  0  0            999 V2000
    2.1434   -0.4125    0.0000 C   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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   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
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  5  1  0  0  0  0
M  END
Download

3D MOL for NP0168401 (isoglutamic acid)

     RDKit          3D

 19 18  0  0  0  0  0  0  0  0999 V2000
   -0.1731   -1.5257   -0.7736 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1453   -0.8387    0.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3717   -0.0674    0.7885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7337    0.9944   -0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5992    2.1962    0.2281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2219    0.7201   -1.3875 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1670   -0.1832    0.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5331    0.8250   -0.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8402    1.1893   -1.2903 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7781    1.4296   -0.1804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0143   -2.1329   -0.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6883   -2.1127   -0.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1699   -1.7138    1.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3098    0.2887    1.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2320   -0.8080    0.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9995    1.3851   -2.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9914   -0.9636    0.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3351    0.2639    1.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.0537   -0.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  6  1  0
  4  5  2  0
  2  7  1  0
  7  8  1  0
  8 10  1  0
  8  9  2  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  6 16  1  0
  7 17  1  0
  7 18  1  0
 10 19  1  0
M  END
Download

3D SDF for NP0168401 (isoglutamic acid)


  Mrv1652305062021432D          

 10  9  0  0  0  0            999 V2000
    2.1434   -0.4125    0.0000 C   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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   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
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  5  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0168401

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC(CC(O)=O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NO4/c6-3(1-4(7)8)2-5(9)10/h3H,1-2,6H2,(H,7,8)(H,9,10)

> <INCHI_KEY>
BBJIPMIXTXKYLZ-UHFFFAOYSA-N

> <FORMULA>
C5H9NO4

> <MOLECULAR_WEIGHT>
147.1293

> <EXACT_MASS>
147.053157781

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
13.296654108419403

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-aminopentanedioic acid

> <ALOGPS_LOGP>
-3.59

> <JCHEM_LOGP>
-3.7394332634167116

> <ALOGPS_LOGS>
-0.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.959000887298484

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.181283973308779

> <JCHEM_PKA_STRONGEST_BASIC>
10.643745045371968

> <JCHEM_POLAR_SURFACE_AREA>
100.62000000000002

> <JCHEM_REFRACTIVITY>
31.157000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.01e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isoglutamic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0168401 (isoglutamic acid)

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PDB for NP0168401 (isoglutamic acid)
HEADER    PROTEIN                                 06-MAY-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-20         0                                  
HETATM    1  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
CONECT    1    3    4                                                       
CONECT    2    3    5                                                       
CONECT    3    1    2    6                                                  
CONECT    4    1    7    8                                                  
CONECT    5    2    9   10                                                  
CONECT    6    3                                                            
CONECT    7    4                                                            
CONECT    8    4                                                            
CONECT    9    5                                                            
CONECT   10    5                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END

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3D PDB for NP0168401 (isoglutamic acid)
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SMILES for NP0168401 (isoglutamic acid)
NC(CC(O)=O)CC(O)=O
Download
INCHI for NP0168401 (isoglutamic acid)
InChI=1S/C5H9NO4/c6-3(1-4(7)8)2-5(9)10/h3H,1-2,6H2,(H,7,8)(H,9,10)
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View in JSmol
Synonyms
ValueSource
3-AminoglutarateChEBI
3-Aminoglutaric acidChEBI
3-Aminopentanedioic acidChEBI
3-Azanylpentanedioic acidChEBI
beta-Aminoglutaric acidChEBI
beta-Glutamic acidChEBI
IsoglutamateKegg
3-AminopentanedioateGenerator
3-AzanylpentanedioateGenerator
b-AminoglutarateGenerator
b-Aminoglutaric acidGenerator
beta-AminoglutarateGenerator
Β-aminoglutarateGenerator
Β-aminoglutaric acidGenerator
b-GlutamateGenerator
b-Glutamic acidGenerator
beta-GlutamateGenerator
Β-glutamateGenerator
Β-glutamic acidGenerator
3-Aminoglutaric acid, sodium saltMeSH
Isoglutamic acidKEGG
Chemical FormulaC5H9NO4
Average Mass147.1293 Da
Monoisotopic Mass147.05316 Da
IUPAC Name3-aminopentanedioic acid
Traditional Nameisoglutamic acid
CAS Registry NumberNot Available
SMILES
NC(CC(O)=O)CC(O)=O
InChI Identifier
InChI=1S/C5H9NO4/c6-3(1-4(7)8)2-5(9)10/h3H,1-2,6H2,(H,7,8)(H,9,10)
InChI KeyBBJIPMIXTXKYLZ-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 Origin
Species NameSourceReference
Chondria armataLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as amino fatty acids. These are fatty acids containing an amine group.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acids and conjugates  
Direct ParentAmino fatty acids  
Alternative Parents
Substituents
  • Amino fatty acid
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Amino acid or derivatives
    • 

  • Amino acid
    • 

  • Carboxylic acid derivative
    • 

  • Carboxylic acid
    • 

  • Amine
    • 

  • Primary amine
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Primary aliphatic amine
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organopnictogen compound
    • 

  • Carbonyl group
    • 

  • Organic oxygen compound
    • 

  • Organic nitrogen compound
    • 

  • 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-3.6ALOGPS
logP-3.7ChemAxon
logS-0.21ALOGPS
pKa (Strongest Acidic)3.18ChemAxon
pKa (Strongest Basic)10.64ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area100.62 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity31.16 m³·mol⁻¹ChemAxon
Polarizability13.3 ųChemAxon
Number of Rings0ChemAxon
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 IDNot Available
KEGG Compound IDC05574  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound73064  
PDB IDNot Available
ChEBI ID28791  
Good Scents IDNot Available
References
General References
  1. TAKEMOTO T, SAI T: [STUDIES ON THE CONSTITUENTS OF CHONDRIA ARMATA. VII. ISOLATION OF 3-AMINOGLUTARIC ACID]. Yakugaku Zasshi. 1965 Jan;85:33-7. [PubMed:14283681  ] 
  2. LOTUS database [Link]