Showing metabocard for N-Acetyl-L-glutamate 5-semialdehyde (MMDBc0029834)

Plant
Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:43:36 UTC
Update Date2022-08-31 17:19:12 UTC
Metabolite IDMMDBc0029834
Metabolite Identification
Common NameN-Acetyl-L-glutamate 5-semialdehyde
DescriptionN-Acetyl-L-glutamate 5-semialdehyde is an intermediate in Urea cycle and metabolism of amino groups. N-Acetyl-L-glutamate 5-semialdehyde is the
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f1240ea47b0>


  Mrv1652309042000322D          

 12 11  0  0  0  0            999 V2000
 9985.8679 9985.5522    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9985.8679 9984.7284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9986.5834 9984.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9987.2989 9984.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9986.5834 9983.4902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9986.5834 9985.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9987.2989 9985.5522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9986.5834 9986.7894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9985.1534 9985.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9984.4392 9985.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9983.7248 9985.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9983.0106 9985.5522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f1240ea47b0>

HMDB0006488
     RDKit          3D
N-Acetyl-L-glutamate 5-semialdehyde
 23 22  0  0  0  0  0  0  0  0999 V2000
    2.0311    2.0560   -1.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9277    1.1304   -0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8313    1.4739    0.6583 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0269    0.1587   -0.0905 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0742   -0.8690    0.0105 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2945   -0.4837   -0.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8742    0.6837    0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0643    0.3655    1.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4948    1.2518    2.3520 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4920   -2.0887   -0.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5700   -2.1408   -1.4009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3684   -3.1521   -0.7720 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1231    2.0157   -2.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2714    3.0761   -1.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8732    1.6614   -2.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5403   -0.2558    1.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1464   -1.2698    1.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9504   -1.3699   -0.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1323   -0.2331   -1.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3210    1.6101    0.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9090    0.8828   -0.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8157   -0.6264    1.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3902   -3.8768   -0.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  5 10  1  0
 10 11  2  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  4 16  1  0
  5 17  1  1
  6 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
 12 23  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007f1240ea47b0>


  Mrv1652309042000322D          

 12 11  0  0  0  0            999 V2000
 9985.8679 9985.5522    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9985.8679 9984.7284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9986.5834 9984.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9987.2989 9984.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9986.5834 9983.4902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9986.5834 9985.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9987.2989 9985.5522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9986.5834 9986.7894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9985.1534 9985.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9984.4392 9985.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9983.7248 9985.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9983.0106 9985.5522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029834

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H11NO4/c1-5(10)8-6(7(11)12)3-2-4-9/h4,6H,2-3H2,1H3,(H,8,10)(H,11,12)/t6-/m0/s1

> <INCHI_KEY>
BCPSFKBPHHBDAI-LURJTMIESA-N

> <FORMULA>
C7H11NO4

> <MOLECULAR_WEIGHT>
173.1665

> <EXACT_MASS>
173.068807845

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
16.46435132967752

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-acetamido-5-oxopentanoic acid

> <ALOGPS_LOGP>
-0.43

> <JCHEM_LOGP>
-1.2716316689999996

> <ALOGPS_LOGS>
-0.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.388045160344994

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7240106316656503

> <JCHEM_PKA_STRONGEST_BASIC>
-1.800772242586961

> <JCHEM_POLAR_SURFACE_AREA>
83.47

> <JCHEM_REFRACTIVITY>
39.8061

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-acetyl-5-oxo-L-norvaline

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x00007f1240ea47b0>

HMDB0006488
     RDKit          3D
N-Acetyl-L-glutamate 5-semialdehyde
 23 22  0  0  0  0  0  0  0  0999 V2000
    2.0311    2.0560   -1.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9277    1.1304   -0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8313    1.4739    0.6583 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0269    0.1587   -0.0905 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0742   -0.8690    0.0105 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2945   -0.4837   -0.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8742    0.6837    0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0643    0.3655    1.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4948    1.2518    2.3520 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4920   -2.0887   -0.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5700   -2.1408   -1.4009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3684   -3.1521   -0.7720 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1231    2.0157   -2.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2714    3.0761   -1.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8732    1.6614   -2.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5403   -0.2558    1.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1464   -1.2698    1.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9504   -1.3699   -0.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1323   -0.2331   -1.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3210    1.6101    0.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9090    0.8828   -0.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8157   -0.6264    1.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3902   -3.8768   -0.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  5 10  1  0
 10 11  2  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  4 16  1  0
  5 17  1  1
  6 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
 12 23  1  0
M  END
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PDB for #<Metabolite:0x00007f1240ea47b0>

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0    8640.2878639.697   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0    8640.2878638.160   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0    8641.6228637.388   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8642.9588638.160   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0    8641.6228635.848   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0    8641.6228640.467   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0    8642.9588639.697   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0    8641.6228642.007   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0    8638.9538640.467   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8637.6208639.697   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8636.2868640.467   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0    8634.9538639.697   0.000  0.00  0.00           O+0
CONECT    1    2    6    9                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    1    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    1   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END
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3D PDB for #<Metabolite:0x00007f1240ea47b0>

COMPND    HMDB0006488
HETATM    1  C1  UNL     1       2.031   2.056  -1.418  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.928   1.130  -0.186  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.831   1.474   0.658  1.00  0.00           O  
HETATM    4  N1  UNL     1       1.027   0.159  -0.090  1.00  0.00           N  
HETATM    5  C3  UNL     1       0.074  -0.869   0.010  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.294  -0.484  -0.556  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.874   0.684   0.162  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.064   0.365   1.624  1.00  0.00           C  
HETATM    9  O2  UNL     1      -2.495   1.252   2.352  1.00  0.00           O  
HETATM   10  C7  UNL     1       0.492  -2.089  -0.773  1.00  0.00           C  
HETATM   11  O3  UNL     1       1.570  -2.141  -1.401  1.00  0.00           O  
HETATM   12  O4  UNL     1      -0.368  -3.152  -0.772  1.00  0.00           O  
HETATM   13  H1  UNL     1       1.123   2.016  -2.010  1.00  0.00           H  
HETATM   14  H2  UNL     1       2.271   3.076  -1.072  1.00  0.00           H  
HETATM   15  H3  UNL     1       2.873   1.661  -2.031  1.00  0.00           H  
HETATM   16  H4  UNL     1       1.540  -0.256   1.106  1.00  0.00           H  
HETATM   17  H5  UNL     1      -0.146  -1.270   1.016  1.00  0.00           H  
HETATM   18  H6  UNL     1      -1.950  -1.370  -0.446  1.00  0.00           H  
HETATM   19  H7  UNL     1      -1.132  -0.233  -1.629  1.00  0.00           H  
HETATM   20  H8  UNL     1      -1.321   1.610   0.039  1.00  0.00           H  
HETATM   21  H9  UNL     1      -2.909   0.883  -0.230  1.00  0.00           H  
HETATM   22  H10 UNL     1      -1.816  -0.626   1.967  1.00  0.00           H  
HETATM   23  H11 UNL     1      -0.390  -3.877  -0.036  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    3    4
CONECT    4    5   16
CONECT    5    6   10   17
CONECT    6    7   18   19
CONECT    7    8   20   21
CONECT    8    9    9   22
CONECT   10   11   11   12
CONECT   12   23
END
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SMILES for #<Metabolite:0x00007f1240ea47b0>

CC(=O)N[C@@H](CCC=O)C(O)=O
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INCHI for #<Metabolite:0x00007f1240ea47b0>

InChI=1S/C7H11NO4/c1-5(10)8-6(7(11)12)3-2-4-9/h4,6H,2-3H2,1H3,(H,8,10)(H,11,12)/t6-/m0/s1
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Synonyms
ValueSource
2-Acetamido-5-oxovaleric acidChEBI
N-Acetyl-5-oxo-L-norvalineChEBI
2-Acetamido-5-oxopentanoateKegg
2-Acetamido-5-oxovalerateGenerator
2-Acetamido-5-oxopentanoic acidGenerator
N-Acetyl-L-glutamic acid 5-semialdehydeGenerator
N-Acetyl-L-glutamic acid gamma-semialdehydeMeSH, HMDB
Molecular FormulaC7H11NO4
Average Mass173.1665
Monoisotopic Mass173.068807845
IUPAC Name(2S)-2-acetamido-5-oxopentanoic acid
Traditional NameN-acetyl-5-oxo-L-norvaline
CAS Registry Number13074-21-0
SMILES
CC(=O)N[C@@H](CCC=O)C(O)=O
InChI Identifier
InChI=1S/C7H11NO4/c1-5(10)8-6(7(11)12)3-2-4-9/h4,6H,2-3H2,1H3,(H,8,10)(H,11,12)/t6-/m0/s1
InChI KeyBCPSFKBPHHBDAI-LURJTMIESA-N