MiMeDB: Showing metabocard for N2-succinylglutamate (MMDBc0032114)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 02:02:59 UTC

Update Date

2022-08-31 18:30:39 UTC

Metabolite ID

MMDBc0032114

Metabolite Identification

Common Name

N2-succinylglutamate

Description

N2-succinylglutamate is an intermediate in L-arginine degradation II pathway in E.coli. It is a product for the enzyme succinylglutamate desuccinylase which catalyzes the reaction N2-succinyl-L-glutamate 5-semialdehyde + NAD+ + H2O -> N2-succinylglutamate + NADH + 2 H+. It is also the substrate for the enzyme succinylglutamate semialdehyde dehydrogenase which catalyzes the reaction N2-succinylglutamate + H2O -> succinate + L-glutamate (BioCyc: N2-SUCCINYLGLUTAMATE).

Structure

MOL SDF PDB SMILES InChI

  Mrv0541 04081523132D          

 17 16  0  0  0  0            999 V2000
   -3.5723    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.8578   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8578   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  CHG  3   1  -1  13  -1  16  -1
M  END
> <DATABASE_ID>
MMDBc0032114

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H13NO7/c11-6(2-4-8(14)15)10-5(9(16)17)1-3-7(12)13/h5H,1-4H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17)/p-3/t5-/m0/s1

> <INCHI_KEY>
JCNBNOQGFSXOML-YFKPBYRVSA-K

> <FORMULA>
C9H10NO7

> <MOLECULAR_WEIGHT>
244.181

> <EXACT_MASS>
244.047372406

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
21.05996899406932

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-(3-carboxylatopropanamido)pentanedioate

> <ALOGPS_LOGP>
-0.50

> <JCHEM_LOGP>
-1.288152669666667

> <ALOGPS_LOGS>
-0.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.7807922229565585

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.145285433595691

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9877795392341007

> <JCHEM_POLAR_SURFACE_AREA>
149.48999999999998

> <JCHEM_REFRACTIVITY>
84.1361

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.82e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-succinyl-L-glutamate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-APR-15         0                                  
HETATM    1  O   UNK     0      -6.668   0.000   0.000  0.00  0.00           O-1
HETATM    2  C   UNK     0      -5.335  -0.770   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -5.335  -2.310   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -4.001   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   0.000   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       0.000  -0.770   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       1.334   0.000   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.334   1.540   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.667  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  -0.770   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.668   0.000   0.000  0.00  0.00           O-1
HETATM   14  O   UNK     0       5.335  -2.310   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.334   1.540   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.000   2.310   0.000  0.00  0.00           O-1
HETATM   17  O   UNK     0      -2.667   2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   15                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    6   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

Synonyms

Value	Source
N-Succinyl-L-glutamate	ChEBI
N-Succinyl-L-glutamic acid	Generator
N2-Succinylglutamic acid	Generator
N(2)-Succinylglutamate	MeSH

Molecular Formula

C₉H₁₀NO₇

Average Mass

244.181

Monoisotopic Mass

244.047372406

IUPAC Name

(2S)-2-(3-carboxylatopropanamido)pentanedioate

Traditional Name

N-succinyl-L-glutamate

CAS Registry Number

Not Available

SMILES

[O-]C(=O)CC[C@H](NC(=O)CCC([O-])=O)C([O-])=O

InChI Identifier

InChI=1S/C9H13NO7/c11-6(2-4-8(14)15)10-5(9(16)17)1-3-7(12)13/h5H,1-4H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17)/p-3/t5-/m0/s1

InChI Key

JCNBNOQGFSXOML-YFKPBYRVSA-K

Chemical Taxonomy

Functional Ontology

Physical Properties

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0090000000-f310facb2c5c7d473f9f	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0090000000-4e3d1f4027d83744ee1b	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9840000000-86bd929b2686738ed752	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0090000000-626d5a6e0bb98ff7a5dd	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0290000000-cf9d16294246b066e0ca	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00fr-9520000000-c78ca44a0f612788b215	2015-09-15	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum

Biological Properties

Human Proteins and Enzymes

Human Pathways

Metabolic Reactions

Health Effects and Bioactivity

Microbial Sources

Exposure Sources

Host Biospecimen and Location

External Links

References

Showing metabocard for N2-succinylglutamate (MMDBc0032114)

MOL for #<Metabolite:0x00007fd5f84d9650>

3D MOL for #<Metabolite:0x00007fd5f84d9650>

3D SDF for #<Metabolite:0x00007fd5f84d9650>

3D-SDF for #<Metabolite:0x00007fd5f84d9650>

PDB for #<Metabolite:0x00007fd5f84d9650>

3D PDB for #<Metabolite:0x00007fd5f84d9650>

SMILES for #<Metabolite:0x00007fd5f84d9650>

INCHI for #<Metabolite:0x00007fd5f84d9650>

Structure for #<Metabolite:0x00007fd5f84d9650>

3D Structure for #<Metabolite:0x00007fd5f84d9650>