Showing metabocard for 2-Keto-glutaramic acid (MMDBc0032001)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 01:58:11 UTC
Update Date2022-08-31 18:27:26 UTC
Metabolite IDMMDBc0032001
Metabolite Identification
Common Name2-Keto-glutaramic acid
DescriptionNULL
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f9250ee0ab8>


  Mrv1652309172020472D          

 10  9  0  0  0  0            999 V2000
   -0.9150    1.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6295    0.9041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9150    2.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2005    0.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2005    0.0790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5139    1.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2285    0.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9429    1.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9429    2.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6575    0.9041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  8  9  2  0  0  0  0
  4  5  2  0  0  0  0
  1  3  2  0  0  0  0
  2  1  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f9250ee0ab8>

HMDB0001552
     RDKit          3D
2-Keto-glutaramic acid
 17 16  0  0  0  0  0  0  0  0999 V2000
   -3.3545   -0.1420   -0.4271 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0927    0.4564   -0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0006    1.6923    0.0059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8956   -0.4166   -0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3016    0.4442    0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5633   -0.3303    0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6171   -1.5593   -0.0268 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7988    0.3975    0.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8275    1.6416    0.5885 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0356   -0.2523    0.4595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8308   -0.6123    0.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8250   -0.1363   -1.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7964   -1.0110   -1.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0268   -1.1125    0.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1636    0.8613    1.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3692    1.3118   -0.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1458   -1.2323    0.5929 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  2  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  4 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
 10 17  1  0
M  END
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3D SDF for #<Metabolite:0x00007f9250ee0ab8>


  Mrv1652309172020472D          

 10  9  0  0  0  0            999 V2000
   -0.9150    1.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6295    0.9041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9150    2.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2005    0.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2005    0.0790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5139    1.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2285    0.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9429    1.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9429    2.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6575    0.9041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  8  9  2  0  0  0  0
  4  5  2  0  0  0  0
  1  3  2  0  0  0  0
  2  1  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0032001

> <DATABASE_NAME>
MIME

> <SMILES>
NC(=O)CCC(=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H7NO4/c6-4(8)2-1-3(7)5(9)10/h1-2H2,(H2,6,8)(H,9,10)

> <INCHI_KEY>
COJBGNAUUSNXHX-UHFFFAOYSA-N

> <FORMULA>
C5H7NO4

> <MOLECULAR_WEIGHT>
145.1134

> <EXACT_MASS>
145.037507717

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
12.563831599556945

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-carbamoyl-2-oxobutanoic acid

> <ALOGPS_LOGP>
-1.43

> <JCHEM_LOGP>
-0.9162059133333331

> <ALOGPS_LOGS>
-0.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.766709879936439

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9666388127784904

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9336665105095756

> <JCHEM_POLAR_SURFACE_AREA>
97.46000000000001

> <JCHEM_REFRACTIVITY>
30.705199999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.67e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-keto-glutaramate

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x00007f9250ee0ab8>

HMDB0001552
     RDKit          3D
2-Keto-glutaramic acid
 17 16  0  0  0  0  0  0  0  0999 V2000
   -3.3545   -0.1420   -0.4271 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0927    0.4564   -0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0006    1.6923    0.0059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8956   -0.4166   -0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3016    0.4442    0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5633   -0.3303    0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6171   -1.5593   -0.0268 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7988    0.3975    0.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8275    1.6416    0.5885 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0356   -0.2523    0.4595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8308   -0.6123    0.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8250   -0.1363   -1.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7964   -1.0110   -1.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0268   -1.1125    0.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1636    0.8613    1.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3692    1.3118   -0.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1458   -1.2323    0.5929 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  2  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  4 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
 10 17  1  0
M  END
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PDB for #<Metabolite:0x00007f9250ee0ab8>

HEADER    PROTEIN                                 17-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-SEP-20         0                                  
HETATM    1  C   UNK     0      -1.708   2.458   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.042   1.688   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      -1.708   3.998   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -0.374   1.688   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.374   0.147   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.959   2.458   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.293   1.688   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.627   2.458   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.627   3.998   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0       4.961   1.688   0.000  0.00  0.00           N+0
CONECT    1    4    3    2                                                  
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    1    6    5                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7   10    9                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for #<Metabolite:0x00007f9250ee0ab8>

COMPND    HMDB0001552
HETATM    1  N1  UNL     1      -3.354  -0.142  -0.427  1.00  0.00           N  
HETATM    2  C1  UNL     1      -2.093   0.456  -0.186  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.001   1.692   0.006  1.00  0.00           O  
HETATM    4  C2  UNL     1      -0.896  -0.417  -0.167  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.302   0.444   0.105  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.563  -0.330   0.146  1.00  0.00           C  
HETATM    7  O2  UNL     1       1.617  -1.559  -0.027  1.00  0.00           O  
HETATM    8  C5  UNL     1       2.799   0.398   0.403  1.00  0.00           C  
HETATM    9  O3  UNL     1       2.828   1.642   0.589  1.00  0.00           O  
HETATM   10  O4  UNL     1       4.036  -0.252   0.459  1.00  0.00           O  
HETATM   11  H1  UNL     1      -3.831  -0.612   0.368  1.00  0.00           H  
HETATM   12  H2  UNL     1      -3.825  -0.136  -1.347  1.00  0.00           H  
HETATM   13  H3  UNL     1      -0.796  -1.011  -1.094  1.00  0.00           H  
HETATM   14  H4  UNL     1      -1.027  -1.113   0.713  1.00  0.00           H  
HETATM   15  H5  UNL     1       0.164   0.861   1.145  1.00  0.00           H  
HETATM   16  H6  UNL     1       0.369   1.312  -0.562  1.00  0.00           H  
HETATM   17  H7  UNL     1       4.146  -1.232   0.593  1.00  0.00           H  
CONECT    1    2   11   12
CONECT    2    3    3    4
CONECT    4    5   13   14
CONECT    5    6   15   16
CONECT    6    7    7    8
CONECT    8    9    9   10
CONECT   10   17
END
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SMILES for #<Metabolite:0x00007f9250ee0ab8>

NC(=O)CCC(=O)C(O)=O
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INCHI for #<Metabolite:0x00007f9250ee0ab8>

InChI=1S/C5H7NO4/c6-4(8)2-1-3(7)5(9)10/h1-2H2,(H2,6,8)(H,9,10)
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Synonyms
ValueSource
2-KetoglutaramateChEBI
alpha-KetoglutaramateChEBI
2-Ketoglutaramic acidGenerator
2-keto-GlutaramateGenerator, HMDB
a-KetoglutaramateGenerator
a-Ketoglutaramic acidGenerator
alpha-Ketoglutaramic acidGenerator
α-KetoglutaramateGenerator
α-Ketoglutaramic acidGenerator
2-OxoglutaramateHMDB, Generator
2-Oxoglutaramic acidKEGG
4-Oxoglutaramic acidHMDB
5-Amino-2,5-dioxopentanoic acidHMDB
Molecular FormulaC5H7NO4
Average Mass145.1134
Monoisotopic Mass145.037507717
IUPAC Name4-carbamoyl-2-oxobutanoic acid
Traditional Name2-keto-glutaramate
CAS Registry NumberNot Available
SMILES
NC(=O)CCC(=O)C(O)=O
InChI Identifier
InChI=1S/C5H7NO4/c6-4(8)2-1-3(7)5(9)10/h1-2H2,(H2,6,8)(H,9,10)
InChI KeyCOJBGNAUUSNXHX-UHFFFAOYSA-N