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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:28:15 UTC

Update Date

2022-03-07 02:56:04 UTC

HMDB ID

HMDB0039110

Secondary Accession Numbers

HMDB39110

Metabolite Identification

Common Name

(2S,3'S)-alpha-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid

Description

(2S,3'S)-alpha-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid, also known as 1-(3-amino-3-carboxypropyl)-5-oxopyrrolidine-2-carboxylate, belongs to the class of organic compounds known as proline and derivatives. Proline and derivatives are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom (2S,3'S)-alpha-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid has been detected, but not quantified in, a few different foods, such as common mushrooms (Agaricus bisporus), mushrooms, and oyster mushrooms (Pleurotus ostreatus). This could make (2S,3's)-alpha-amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (2S,3'S)-alpha-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0039110
     RDKit          3D
(2S,3'S)-alpha-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid
 30 30  0  0  0  0  0  0  0  0999 V2000
    3.1049   -0.5160   -1.6870 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1387   -0.5293   -0.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5359    0.8326   -0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4798    1.0157    0.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6712    0.1688    0.3384 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8856   -1.1306    0.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4944   -1.7268    1.8479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7848   -1.7587   -0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7324   -0.5948   -0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8028    0.5736   -0.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4847    1.7793    0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0756    2.2992    1.1290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5684    2.2600   -0.6477 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9501   -0.8711    0.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1566   -1.1417    0.4977 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3877   -0.8910    1.8775 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5254    0.4302   -1.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8097   -1.2619   -1.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4144   -1.3459   -0.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3235    1.6129   -0.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0174    1.0286   -1.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1713    2.1033    0.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9031    0.8444    1.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2813   -2.6547    0.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1929   -1.9350   -1.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3444   -0.4735    0.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3560   -0.7312   -1.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5173    0.7505   -1.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5043    2.1485   -0.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7776   -0.2850    2.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  2 14  1  0
 14 15  2  0
 14 16  1  0
 10  5  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 13 29  1  0
 16 30  1  0
M  END


  Mrv0541 05061310512D          

 16 16  0  0  0  0            999 V2000
   -0.8881    1.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4756    1.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1321    2.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5610    2.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3361    2.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3314    1.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2755    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5076    3.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5610    3.2736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4176    2.0361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9444    0.6636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9899    2.4486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2755    1.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2922    3.4336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1055    3.7307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  5  1  0  0  0  0
 11  4  1  0  0  0  0
 11  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  7  2  0  0  0  0
 13  8  2  0  0  0  0
 14  8  1  0  0  0  0
 15  9  2  0  0  0  0
 16  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039110

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CCN1C(CCC1=O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N2O5/c10-5(8(13)14)3-4-11-6(9(15)16)1-2-7(11)12/h5-6H,1-4,10H2,(H,13,14)(H,15,16)

> <INCHI_KEY>
IAWKAVWGVXBNLH-UHFFFAOYSA-N

> <FORMULA>
C9H14N2O5

> <MOLECULAR_WEIGHT>
230.2179

> <EXACT_MASS>
230.090271568

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
21.665177049591126

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(3-amino-3-carboxypropyl)-5-oxopyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
-3.33

> <JCHEM_LOGP>
-4.066945169747442

> <ALOGPS_LOGS>
-0.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.753828557357608

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8724809184037978

> <JCHEM_PKA_STRONGEST_BASIC>
9.08843677491562

> <JCHEM_POLAR_SURFACE_AREA>
120.92999999999999

> <JCHEM_REFRACTIVITY>
51.6296

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.05e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(3-amino-3-carboxypropyl)-5-oxopyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039110
     RDKit          3D
(2S,3'S)-alpha-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid
 30 30  0  0  0  0  0  0  0  0999 V2000
    3.1049   -0.5160   -1.6870 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1387   -0.5293   -0.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5359    0.8326   -0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4798    1.0157    0.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6712    0.1688    0.3384 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8856   -1.1306    0.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4944   -1.7268    1.8479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7848   -1.7587   -0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7324   -0.5948   -0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8028    0.5736   -0.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4847    1.7793    0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0756    2.2992    1.1290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5684    2.2600   -0.6477 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9501   -0.8711    0.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1566   -1.1417    0.4977 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3877   -0.8910    1.8775 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5254    0.4302   -1.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8097   -1.2619   -1.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4144   -1.3459   -0.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3235    1.6129   -0.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0174    1.0286   -1.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1713    2.1033    0.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9031    0.8444    1.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2813   -2.6547    0.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1929   -1.9350   -1.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3444   -0.4735    0.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3560   -0.7312   -1.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5173    0.7505   -1.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5043    2.1485   -0.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7776   -0.2850    2.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  2 14  1  0
 14 15  2  0
 14 16  1  0
 10  5  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 13 29  1  0
 16 30  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -1.658   3.283   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.888   1.949   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.447   3.801   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.113   4.571   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.781   4.571   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.627   4.427   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.619   2.269   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.114   3.801   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.948   5.933   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       4.781   6.111   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       0.780   3.801   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0       1.763   1.239   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       7.448   4.571   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       6.114   2.261   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -2.412   6.409   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       0.197   6.964   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    7                                                       
CONECT    3    4    5                                                       
CONECT    4    3   11                                                       
CONECT    5    3    8   10                                                  
CONECT    6    1    9   11                                                  
CONECT    7    2   11   12                                                  
CONECT    8    5   13   14                                                  
CONECT    9    6   15   16                                                  
CONECT   10    5                                                            
CONECT   11    4    6    7                                                  
CONECT   12    7                                                            
CONECT   13    8                                                            
CONECT   14    8                                                            
CONECT   15    9                                                            
CONECT   16    9                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

COMPND    HMDB0039110
HETATM    1  N1  UNL     1       3.105  -0.516  -1.687  1.00  0.00           N  
HETATM    2  C1  UNL     1       2.139  -0.529  -0.554  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.536   0.833  -0.479  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.480   1.016   0.577  1.00  0.00           C  
HETATM    5  N2  UNL     1      -0.671   0.169   0.338  1.00  0.00           N  
HETATM    6  C4  UNL     1      -0.886  -1.131   0.834  1.00  0.00           C  
HETATM    7  O1  UNL     1      -0.494  -1.727   1.848  1.00  0.00           O  
HETATM    8  C5  UNL     1      -1.785  -1.759  -0.202  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.732  -0.595  -0.410  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.803   0.574  -0.497  1.00  0.00           C  
HETATM   11  C8  UNL     1      -2.485   1.779   0.069  1.00  0.00           C  
HETATM   12  O2  UNL     1      -2.076   2.299   1.129  1.00  0.00           O  
HETATM   13  O3  UNL     1      -3.568   2.260  -0.648  1.00  0.00           O  
HETATM   14  C9  UNL     1       2.950  -0.871   0.635  1.00  0.00           C  
HETATM   15  O4  UNL     1       4.157  -1.142   0.498  1.00  0.00           O  
HETATM   16  O5  UNL     1       2.388  -0.891   1.878  1.00  0.00           O  
HETATM   17  H1  UNL     1       3.525   0.430  -1.668  1.00  0.00           H  
HETATM   18  H2  UNL     1       3.810  -1.262  -1.521  1.00  0.00           H  
HETATM   19  H3  UNL     1       1.414  -1.346  -0.703  1.00  0.00           H  
HETATM   20  H4  UNL     1       2.324   1.613  -0.417  1.00  0.00           H  
HETATM   21  H5  UNL     1       1.017   1.029  -1.459  1.00  0.00           H  
HETATM   22  H6  UNL     1       0.171   2.103   0.540  1.00  0.00           H  
HETATM   23  H7  UNL     1       0.903   0.844   1.587  1.00  0.00           H  
HETATM   24  H8  UNL     1      -2.281  -2.655   0.184  1.00  0.00           H  
HETATM   25  H9  UNL     1      -1.193  -1.935  -1.120  1.00  0.00           H  
HETATM   26  H10 UNL     1      -3.344  -0.474   0.508  1.00  0.00           H  
HETATM   27  H11 UNL     1      -3.356  -0.731  -1.316  1.00  0.00           H  
HETATM   28  H12 UNL     1      -1.517   0.750  -1.538  1.00  0.00           H  
HETATM   29  H13 UNL     1      -4.504   2.149  -0.255  1.00  0.00           H  
HETATM   30  H14 UNL     1       2.778  -0.285   2.609  1.00  0.00           H  
CONECT    1    2   17   18
CONECT    2    3   14   19
CONECT    3    4   20   21
CONECT    4    5   22   23
CONECT    5    6   10
CONECT    6    7    7    8
CONECT    8    9   24   25
CONECT    9   10   26   27
CONECT   10   11   28
CONECT   11   12   12   13
CONECT   13   29
CONECT   14   15   15   16
CONECT   16   30
END

HMDB0039110
     RDKit          3D
(2S,3'S)-alpha-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid
 30 30  0  0  0  0  0  0  0  0999 V2000
    3.1049   -0.5160   -1.6870 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1387   -0.5293   -0.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5359    0.8326   -0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4798    1.0157    0.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6712    0.1688    0.3384 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8856   -1.1306    0.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4944   -1.7268    1.8479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7848   -1.7587   -0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7324   -0.5948   -0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8028    0.5736   -0.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4847    1.7793    0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0756    2.2992    1.1290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5684    2.2600   -0.6477 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9501   -0.8711    0.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1566   -1.1417    0.4977 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3877   -0.8910    1.8775 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5254    0.4302   -1.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8097   -1.2619   -1.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4144   -1.3459   -0.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3235    1.6129   -0.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0174    1.0286   -1.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1713    2.1033    0.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9031    0.8444    1.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2813   -2.6547    0.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1929   -1.9350   -1.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3444   -0.4735    0.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3560   -0.7312   -1.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5173    0.7505   -1.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5043    2.1485   -0.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7776   -0.2850    2.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  2 14  1  0
 14 15  2  0
 14 16  1  0
 10  5  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 13 29  1  0
 16 30  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(2S,3's)-a-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoate	Generator
(2S,3's)-a-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid	Generator
(2S,3's)-alpha-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoate	Generator
(2S,3's)-Α-amino-2-carboxy-5-oxo-1-pyrrolidinebutanoate	Generator
(2S,3's)-Α-amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid	Generator
1-(3-Amino-3-carboxypropyl)-5-oxopyrrolidine-2-carboxylate	HMDB

Chemical Formula

C₉H₁₄N₂O₅

Average Molecular Weight

230.2179

Monoisotopic Molecular Weight

230.090271568

IUPAC Name

1-(3-amino-3-carboxypropyl)-5-oxopyrrolidine-2-carboxylic acid

Traditional Name

1-(3-amino-3-carboxypropyl)-5-oxopyrrolidine-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

NC(CCN1C(CCC1=O)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C9H14N2O5/c10-5(8(13)14)3-4-11-6(9(15)16)1-2-7(11)12/h5-6H,1-4,10H2,(H,13,14)(H,15,16)

InChI Key

IAWKAVWGVXBNLH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as proline and derivatives. Proline and derivatives are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Proline and derivatives

Alternative Parents

Substituents

Proline or derivatives
Alpha-amino acid
Oxoproline
Pyrrolidine carboxylic acid
Pyrrolidine carboxylic acid or derivatives
Heterocyclic fatty acid
Dicarboxylic acid or derivatives
Fatty acyl
Fatty acid
Pyrrolidone
N-alkylpyrrolidine
2-pyrrolidone
Pyrrolidine
Tertiary carboxylic acid amide
Carboxamide group
Lactam
Amino acid
Carboxylic acid
Azacycle
Organoheterocyclic compound
Amine
Primary amine
Organic oxide
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Organic nitrogen compound
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039110)
Cytoplasm (HMDB: HMDB0039110)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039110)

Source

Exogenous

Food

Food (HMDB: HMDB0039110)

Plant (HMDB: HMDB0039110)

Not Available

Nutrient (HMDB: HMDB0039110)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	40.5 g/L	ALOGPS
logP	-3.3	ALOGPS
logP	-4.1	ChemAxon
logS	-0.75	ALOGPS
pKa (Strongest Acidic)	1.87	ChemAxon
pKa (Strongest Basic)	9.09	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	120.93 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	51.63 m³·mol⁻¹	ChemAxon
Polarizability	21.67 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	152.232	31661259
DarkChem	[M-H]-	145.703	31661259
DeepCCS	[M+H]+	147.78	30932474
DeepCCS	[M-H]-	144.11	30932474
DeepCCS	[M-2H]-	181.179	30932474
DeepCCS	[M+Na]+	156.768	30932474
AllCCS	[M+H]+	149.5	32859911
AllCCS	[M+H-H2O]+	146.0	32859911
AllCCS	[M+NH4]+	152.9	32859911
AllCCS	[M+Na]+	153.8	32859911
AllCCS	[M-H]-	148.5	32859911
AllCCS	[M+Na-2H]-	148.7	32859911
AllCCS	[M+HCOO]-	149.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2S,3'S)-alpha-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid	NC(CCN1C(CCC1=O)C(O)=O)C(O)=O	3190.0	Standard polar	33892256
(2S,3'S)-alpha-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid	NC(CCN1C(CCC1=O)C(O)=O)C(O)=O	2022.4	Standard non polar	33892256
(2S,3'S)-alpha-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid	NC(CCN1C(CCC1=O)C(O)=O)C(O)=O	2395.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(2S,3'S)-alpha-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)C1CCC(=O)N1CCC(N)C(=O)O	2171.1	Semi standard non polar	33892256
(2S,3'S)-alpha-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid,1TMS,isomer #2	C[Si](C)(C)OC(=O)C(N)CCN1C(=O)CCC1C(=O)O	2180.4	Semi standard non polar	33892256
(2S,3'S)-alpha-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid,1TMS,isomer #3	C[Si](C)(C)NC(CCN1C(=O)CCC1C(=O)O)C(=O)O	2231.0	Semi standard non polar	33892256
(2S,3'S)-alpha-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(N)CCN1C(=O)CCC1C(=O)O[Si](C)(C)C	2154.3	Semi standard non polar	33892256
(2S,3'S)-alpha-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid,2TMS,isomer #2	C[Si](C)(C)NC(CCN1C(=O)CCC1C(=O)O[Si](C)(C)C)C(=O)O	2229.3	Semi standard non polar	33892256
(2S,3'S)-alpha-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid,2TMS,isomer #3	C[Si](C)(C)NC(CCN1C(=O)CCC1C(=O)O)C(=O)O[Si](C)(C)C	2245.9	Semi standard non polar	33892256
(2S,3'S)-alpha-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid,2TMS,isomer #4	C[Si](C)(C)N(C(CCN1C(=O)CCC1C(=O)O)C(=O)O)[Si](C)(C)C	2360.9	Semi standard non polar	33892256
(2S,3'S)-alpha-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid,3TMS,isomer #1	C[Si](C)(C)NC(CCN1C(=O)CCC1C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2231.2	Semi standard non polar	33892256
(2S,3'S)-alpha-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid,3TMS,isomer #1	C[Si](C)(C)NC(CCN1C(=O)CCC1C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2267.5	Standard non polar	33892256
(2S,3'S)-alpha-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)C1CCC(=O)N1CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2366.4	Semi standard non polar	33892256
(2S,3'S)-alpha-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)C1CCC(=O)N1CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2339.9	Standard non polar	33892256
(2S,3'S)-alpha-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CCN1C(=O)CCC1C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2363.9	Semi standard non polar	33892256
(2S,3'S)-alpha-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CCN1C(=O)CCC1C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2330.5	Standard non polar	33892256
(2S,3'S)-alpha-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)C1CCC(=O)N1CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2373.2	Semi standard non polar	33892256
(2S,3'S)-alpha-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)C1CCC(=O)N1CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2398.4	Standard non polar	33892256
(2S,3'S)-alpha-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CCC(=O)N1CCC(N)C(=O)O	2439.5	Semi standard non polar	33892256
(2S,3'S)-alpha-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCN1C(=O)CCC1C(=O)O	2446.9	Semi standard non polar	33892256
(2S,3'S)-alpha-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CCN1C(=O)CCC1C(=O)O)C(=O)O	2495.5	Semi standard non polar	33892256
(2S,3'S)-alpha-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCN1C(=O)CCC1C(=O)O[Si](C)(C)C(C)(C)C	2623.5	Semi standard non polar	33892256
(2S,3'S)-alpha-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCN1C(=O)CCC1C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2718.6	Semi standard non polar	33892256
(2S,3'S)-alpha-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CCN1C(=O)CCC1C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2723.6	Semi standard non polar	33892256
(2S,3'S)-alpha-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(CCN1C(=O)CCC1C(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2822.4	Semi standard non polar	33892256
(2S,3'S)-alpha-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCN1C(=O)CCC1C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2887.3	Semi standard non polar	33892256
(2S,3'S)-alpha-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCN1C(=O)CCC1C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2902.4	Standard non polar	33892256
(2S,3'S)-alpha-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1CCC(=O)N1CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3041.9	Semi standard non polar	33892256
(2S,3'S)-alpha-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1CCC(=O)N1CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2950.8	Standard non polar	33892256
(2S,3'S)-alpha-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CCN1C(=O)CCC1C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3048.4	Semi standard non polar	33892256
(2S,3'S)-alpha-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CCN1C(=O)CCC1C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2978.3	Standard non polar	33892256
(2S,3'S)-alpha-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CCC(=O)N1CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3234.1	Semi standard non polar	33892256
(2S,3'S)-alpha-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CCC(=O)N1CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3173.9	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3'S)-alpha-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-002o-9400000000-1e42b1c9544ac86f3112	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3'S)-alpha-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid GC-MS (2 TMS) - 70eV, Positive	splash10-0a4i-4391000000-454c68eac7d7d7c3106f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3'S)-alpha-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3'S)-alpha-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3'S)-alpha-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid 10V, Positive-QTOF	splash10-0019-0950000000-6ef0ace0f0bd08122a6c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3'S)-alpha-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid 20V, Positive-QTOF	splash10-052r-1900000000-0bf629b60e69b2099d2d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3'S)-alpha-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid 40V, Positive-QTOF	splash10-0a4i-9400000000-f6f4a6531209ab86dc84	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3'S)-alpha-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid 10V, Negative-QTOF	splash10-004r-0980000000-7d2ab7617d801dd8b989	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3'S)-alpha-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid 20V, Negative-QTOF	splash10-002r-1920000000-0bdea22dbb8dbd2990ab	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3'S)-alpha-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid 40V, Negative-QTOF	splash10-001i-9300000000-793b0548ca26c3f98959	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3'S)-alpha-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid 10V, Positive-QTOF	splash10-001i-1290000000-53a8f6ddd36178fa6eb6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3'S)-alpha-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid 20V, Positive-QTOF	splash10-0a4i-9710000000-3bd214ed82017cfd084a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3'S)-alpha-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid 40V, Positive-QTOF	splash10-0a4i-9000000000-dcad6efaa3b5164b6e32	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3'S)-alpha-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid 10V, Negative-QTOF	splash10-01t9-0490000000-087a4c5bff9ee9900d3d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3'S)-alpha-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid 20V, Negative-QTOF	splash10-0ugi-8900000000-e47e569b03178e8fc6ed	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3'S)-alpha-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid 40V, Negative-QTOF	splash10-000x-9100000000-939114ead238761cb26f	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018619

KNApSAcK ID

Not Available

Chemspider ID

26773844

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14101166

PDB ID

Not Available

ChEBI ID

174184

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for (2S,3'S)-alpha-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid (HMDB0039110)

MOL for HMDB0039110 ((2S,3'S)-alpha-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid)

3D MOL for HMDB0039110 ((2S,3'S)-alpha-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid)

3D SDF for HMDB0039110 ((2S,3'S)-alpha-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid)

3D-SDF for HMDB0039110 ((2S,3'S)-alpha-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid)

PDB for HMDB0039110 ((2S,3'S)-alpha-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid)

3D PDB for HMDB0039110 ((2S,3'S)-alpha-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid)

SMILES for HMDB0039110 ((2S,3'S)-alpha-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid)

INCHI for HMDB0039110 ((2S,3'S)-alpha-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid)

Structure for HMDB0039110 ((2S,3'S)-alpha-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid)

3D Structure for HMDB0039110 ((2S,3'S)-alpha-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra