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Showing NP-Card for L-Glutamate 1-semialdehyde (NP0054942)

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Record Information
Version1.0
Created at2022-04-28 01:08:25 UTC
Updated at2022-04-28 01:08:25 UTC
NP-MRD IDNP0054942
Secondary Accession NumbersNone
Natural Product Identification
Common NameL-Glutamate 1-semialdehyde
Description L-Glutamate 1-semialdehyde is found in Arabidopsis thaliana and Daphnia pulex.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0054942 (L-Glutamate 1-semialdehyde)


  Mrv0541 08131209212D          

 10  9  0  0  0  0            999 V2000
    1.4289    0.0000    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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  1  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
    2.1434   -1.2375    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
   -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
    2.1434    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  4  6  1  6  0  0  0
  7  3  2  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
  4 10  1  6  0  0  0
M  END
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3D MOL for NP0054942 (L-Glutamate 1-semialdehyde)

     RDKit          3D

 18 17  0  0  0  0  0  0  0  0999 V2000
   -2.0278    0.8875   -0.2755 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3497   -0.3824   -0.3151 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5557   -1.1764    0.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9821   -2.2252    1.0456 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0775   -0.2329   -0.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8960    0.6257    0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2716    0.6643   -0.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7494    1.6424   -0.9838 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0454   -0.4654   -0.2139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7036    0.8781    0.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5568    1.0633   -1.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8377   -0.9940   -1.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2088   -0.8197    1.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5705   -1.2293   -0.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0933    0.2462   -1.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9872    0.2693    1.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5398    1.6771    0.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9914   -0.4286    0.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  9  1  0
  7  8  2  0
  2  3  1  0
  3  4  2  0
  2 12  1  6
  1 10  1  0
  1 11  1  0
  5 14  1  0
  5 15  1  0
  6 16  1  0
  6 17  1  0
  9 18  1  0
  3 13  1  0
M  END
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3D SDF for NP0054942 (L-Glutamate 1-semialdehyde)


  Mrv0541 08131209212D          

 10  9  0  0  0  0            999 V2000
    1.4289    0.0000    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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  1  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
    2.1434   -1.2375    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
   -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
    2.1434    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  4  6  1  6  0  0  0
  7  3  2  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
  4 10  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0054942

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@](N)(CCC(O)=O)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NO3/c6-4(3-7)1-2-5(8)9/h3-4H,1-2,6H2,(H,8,9)/t4-/m0/s1

> <INCHI_KEY>
MPUUQNGXJSEWTF-BYPYZUCNSA-N

> <FORMULA>
C5H9NO3

> <MOLECULAR_WEIGHT>
131.1299

> <EXACT_MASS>
131.058243159

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
12.436978293856686

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S)-4-amino-5-oxopentanoic acid

> <ALOGPS_LOGP>
-2.91

> <JCHEM_LOGP>
-3.3530091895805803

> <ALOGPS_LOGS>
0.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.996454501278176

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.033866273767113

> <JCHEM_PKA_STRONGEST_BASIC>
8.09803568571889

> <JCHEM_POLAR_SURFACE_AREA>
80.39

> <JCHEM_REFRACTIVITY>
30.362300000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.43e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glutamate-1-semialdehyde

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0054942 (L-Glutamate 1-semialdehyde)

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PDB for NP0054942 (L-Glutamate 1-semialdehyde)
HEADER    PROTEIN                                 13-AUG-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-AUG-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   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       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   10  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1    2    4                                                       
CONECT    2    1    5                                                       
CONECT    3    4    7                                                       
CONECT    4    1    3    6   10                                             
CONECT    5    2    8    9                                                  
CONECT    6    4                                                            
CONECT    7    3                                                            
CONECT    8    5                                                            
CONECT    9    5                                                            
CONECT   10    4                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END

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3D PDB for NP0054942 (L-Glutamate 1-semialdehyde)
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SMILES for NP0054942 (L-Glutamate 1-semialdehyde)
[H][C@](N)(CCC(O)=O)C=O
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INCHI for NP0054942 (L-Glutamate 1-semialdehyde)
InChI=1S/C5H9NO3/c6-4(3-7)1-2-5(8)9/h3-4H,1-2,6H2,(H,8,9)/t4-/m0/s1
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View in JSmol
Synonyms
ValueSource
4-AMINO-5-oxo-pentanoIC ACIDChEBI
Glutamate-1-semialdehydeChEBI
L-Glutamate 1-semialdehydeChEBI
4-AMINO-5-oxo-pentanoateGenerator
Glutamic acid-1-semialdehydeGenerator
L-Glutamic acid 1-semialdehydeGenerator
(S)-4-Amino-5-oxopentanoic acidGenerator
(S)-4-amino-5-OxopentanoateChEBI
Chemical FormulaC5H9NO3
Average Mass131.1299 Da
Monoisotopic Mass131.05824 Da
IUPAC Name(4S)-4-amino-5-oxopentanoic acid
Traditional Nameglutamate-1-semialdehyde
CAS Registry NumberNot Available
SMILES
[H][C@](N)(CCC(O)=O)C=O
InChI Identifier
InChI=1S/C5H9NO3/c6-4(3-7)1-2-5(8)9/h3-4H,1-2,6H2,(H,8,9)/t4-/m0/s1
InChI KeyMPUUQNGXJSEWTF-BYPYZUCNSA-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
Arabidopsis thalianaPlant
Daphnia pulexLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAmino acids, peptides, and analogues  
Direct ParentGamma amino acids and derivatives  
Alternative Parents
Substituents
  • Gamma amino acid or derivatives
    • 

  • Amino fatty acid
    • 

  • Fatty acid
    • 

  • Fatty acyl
    • 

  • Amino acid
    • 

  • Carboxylic acid
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Organopnictogen compound
    • 

  • Primary amine
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Primary aliphatic amine
    • 

  • Organic oxygen compound
    • 

  • Aldehyde
    • 

  • Carbonyl group
    • 

  • Organic nitrogen compound
    • 

  • Amine
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • 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-2.9ALOGPS
logP-3.4ChemAxon
logS0.04ALOGPS
pKa (Strongest Acidic)4.03ChemAxon
pKa (Strongest Basic)8.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area80.39 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity30.36 m³·mol⁻¹ChemAxon
Polarizability12.44 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 IDFDB030890  
KNApSAcK IDC00019659  
Chemspider IDNot Available
KEGG Compound IDC03741  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound129297  
PDB IDNot Available
ChEBI ID15757  
Good Scents IDNot Available
References
General ReferencesNot Available