Showing metabocard for (S)-4-Amino-5-oxopentanoate (MMDBc0029954)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:48:11 UTC
Update Date2022-08-31 17:37:56 UTC
Metabolite IDMMDBc0029954
Metabolite Identification
Common Name(S)-4-Amino-5-oxopentanoate
Description(s)-4-amino-5-oxopentanoate is a member of the chemical class known as Gamma Amino Acids and Derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00005634c1e39558>


  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 #<Metabolite:0x00005634c1e39558>

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3D SDF for #<Metabolite:0x00005634c1e39558>

  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>
MMDBc0029954

> <DATABASE_NAME>
MIME

> <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 #<Metabolite:0x00005634c1e39558>
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PDB for #<Metabolite:0x00005634c1e39558>
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 #<Metabolite:0x00005634c1e39558>
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SMILES for #<Metabolite:0x00005634c1e39558>
[H][C@](N)(CCC(O)=O)C=O
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INCHI for #<Metabolite:0x00005634c1e39558>
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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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
Molecular FormulaC5H9NO3
Average Mass131.1299
Monoisotopic Mass131.058243159
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