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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:30:09 UTC

Update Date

2022-03-07 02:52:09 UTC

HMDB ID

HMDB0029393

Secondary Accession Numbers

HMDB29393

Metabolite Identification

Common Name

L-N-(3-Carboxypropyl)glutamine

Description

L-N-(3-Carboxypropyl)glutamine belongs to the class of organic compounds known as glutamine and derivatives. Glutamine and derivatives are compounds containing glutamine or a derivative thereof resulting from reaction of glutamine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on L-N-(3-Carboxypropyl)glutamine.

Structure

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

HMDB0029393
     RDKit          3D
L-N-(3-Carboxypropyl)glutamine
 32 31  0  0  0  0  0  0  0  0999 V2000
   -3.5436   -0.8955    1.5891 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5894   -0.7103    0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2455   -1.0258   -0.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1661   -0.1045    0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0934   -0.4771   -0.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5740   -1.7586   -0.4396 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7301    0.3844   -1.2662 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9826    0.0636   -1.9429 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0339   -0.0730   -0.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1355    1.2240   -0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1577    1.0998    0.9417 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4495    2.0403    1.7192 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8273   -0.0985    1.0906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8992    0.7104   -0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9869    1.0927   -1.3688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0903    1.6098    0.8727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7802   -0.0168    2.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2557   -1.6047    1.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3924   -1.3326   -0.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2518   -0.9222   -1.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9884   -2.0739   -0.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1146   -0.2038    1.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3947    0.9484   -0.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7922   -2.1848    0.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2463    0.8602   -2.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8062   -0.8747   -2.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7888   -0.8925   -0.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9805   -0.3630   -1.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1729    1.4543    0.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3397    2.0881   -0.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4031   -0.5252    0.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8151    2.5616    0.7312 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
  5  7  2  3
  7  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
  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
  6 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 13 31  1  0
 16 32  1  0
M  END

Structure #1
  Mrv0541 02241206532D          

 16 15  0  0  0  0            999 V2000
   -2.3349    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7638    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4783    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7638    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
 11  5  1  4  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029393

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H16N2O5/c10-6(9(15)16)3-4-7(12)11-5-1-2-8(13)14/h6H,1-5,10H2,(H,11,12)(H,13,14)(H,15,16)

> <INCHI_KEY>
MKYPKZSGLSOGLL-UHFFFAOYSA-N

> <FORMULA>
C9H16N2O5

> <MOLECULAR_WEIGHT>
232.2337

> <EXACT_MASS>
232.105921632

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
23.462282871380268

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-[(3-carboxypropyl)-C-hydroxycarbonimidoyl]butanoic acid

> <ALOGPS_LOGP>
-3.22

> <JCHEM_LOGP>
-3.9672746248205035

> <ALOGPS_LOGS>
-1.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.090592993799425

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.147479873925936

> <JCHEM_PKA_STRONGEST_BASIC>
9.540367645470972

> <JCHEM_POLAR_SURFACE_AREA>
133.21

> <JCHEM_REFRACTIVITY>
54.0673

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-4-[(3-carboxypropyl)-C-hydroxycarbonimidoyl]butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029393
     RDKit          3D
L-N-(3-Carboxypropyl)glutamine
 32 31  0  0  0  0  0  0  0  0999 V2000
   -3.5436   -0.8955    1.5891 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5894   -0.7103    0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2455   -1.0258   -0.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1661   -0.1045    0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0934   -0.4771   -0.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5740   -1.7586   -0.4396 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7301    0.3844   -1.2662 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9826    0.0636   -1.9429 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0339   -0.0730   -0.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1355    1.2240   -0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1577    1.0998    0.9417 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4495    2.0403    1.7192 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8273   -0.0985    1.0906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8992    0.7104   -0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9869    1.0927   -1.3688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0903    1.6098    0.8727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7802   -0.0168    2.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2557   -1.6047    1.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3924   -1.3326   -0.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2518   -0.9222   -1.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9884   -2.0739   -0.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1146   -0.2038    1.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3947    0.9484   -0.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7922   -2.1848    0.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2463    0.8602   -2.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8062   -0.8747   -2.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7888   -0.8925   -0.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9805   -0.3630   -1.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1729    1.4543    0.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3397    2.0881   -0.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4031   -0.5252    0.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8151    2.5616    0.7312 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
  5  7  2  3
  7  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
  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
  6 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 13 31  1  0
 16 32  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Structure #1                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -4.358   2.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.692   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.025   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.026   2.104   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       3.644   3.644   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0      -1.691   2.104   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0      -0.357  -0.206   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -8.359   1.334   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -7.026   3.644   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       6.311   2.104   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       4.977  -0.206   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    8                                                       
CONECT    3    4    6                                                       
CONECT    4    3    7                                                       
CONECT    5    1   11                                                       
CONECT    6    3    9   10                                                  
CONECT    7    4   11   12                                                  
CONECT    8    2   13   14                                                  
CONECT    9    6   15   16                                                  
CONECT   10    6                                                            
CONECT   11    5    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   30    0
END

COMPND    HMDB0029393
HETATM    1  N1  UNL     1      -3.544  -0.895   1.589  1.00  0.00           N  
HETATM    2  C1  UNL     1      -3.589  -0.710   0.153  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.245  -1.026  -0.480  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.166  -0.104   0.090  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.093  -0.477  -0.574  1.00  0.00           C  
HETATM    6  O1  UNL     1       0.574  -1.759  -0.440  1.00  0.00           O  
HETATM    7  N2  UNL     1       0.730   0.384  -1.266  1.00  0.00           N  
HETATM    8  C5  UNL     1       1.983   0.064  -1.943  1.00  0.00           C  
HETATM    9  C6  UNL     1       3.034  -0.073  -0.859  1.00  0.00           C  
HETATM   10  C7  UNL     1       3.135   1.224  -0.116  1.00  0.00           C  
HETATM   11  C8  UNL     1       4.158   1.100   0.942  1.00  0.00           C  
HETATM   12  O2  UNL     1       4.450   2.040   1.719  1.00  0.00           O  
HETATM   13  O3  UNL     1       4.827  -0.099   1.091  1.00  0.00           O  
HETATM   14  C9  UNL     1      -3.899   0.710  -0.173  1.00  0.00           C  
HETATM   15  O4  UNL     1      -3.987   1.093  -1.369  1.00  0.00           O  
HETATM   16  O5  UNL     1      -4.090   1.610   0.873  1.00  0.00           O  
HETATM   17  H1  UNL     1      -3.780  -0.017   2.115  1.00  0.00           H  
HETATM   18  H2  UNL     1      -4.256  -1.605   1.897  1.00  0.00           H  
HETATM   19  H3  UNL     1      -4.392  -1.333  -0.285  1.00  0.00           H  
HETATM   20  H4  UNL     1      -2.252  -0.922  -1.561  1.00  0.00           H  
HETATM   21  H5  UNL     1      -1.988  -2.074  -0.229  1.00  0.00           H  
HETATM   22  H6  UNL     1      -1.115  -0.204   1.196  1.00  0.00           H  
HETATM   23  H7  UNL     1      -1.395   0.948  -0.119  1.00  0.00           H  
HETATM   24  H8  UNL     1       0.792  -2.185   0.460  1.00  0.00           H  
HETATM   25  H9  UNL     1       2.246   0.860  -2.637  1.00  0.00           H  
HETATM   26  H10 UNL     1       1.806  -0.875  -2.492  1.00  0.00           H  
HETATM   27  H11 UNL     1       2.789  -0.893  -0.155  1.00  0.00           H  
HETATM   28  H12 UNL     1       3.980  -0.363  -1.353  1.00  0.00           H  
HETATM   29  H13 UNL     1       2.173   1.454   0.409  1.00  0.00           H  
HETATM   30  H14 UNL     1       3.340   2.088  -0.790  1.00  0.00           H  
HETATM   31  H15 UNL     1       5.403  -0.525   0.401  1.00  0.00           H  
HETATM   32  H16 UNL     1      -3.815   2.562   0.731  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    7    7
CONECT    6   24
CONECT    7    8
CONECT    8    9   25   26
CONECT    9   10   27   28
CONECT   10   11   29   30
CONECT   11   12   12   13
CONECT   13   31
CONECT   14   15   15   16
CONECT   16   32
END

HMDB0029393
     RDKit          3D
L-N-(3-Carboxypropyl)glutamine
 32 31  0  0  0  0  0  0  0  0999 V2000
   -3.5436   -0.8955    1.5891 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5894   -0.7103    0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2455   -1.0258   -0.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1661   -0.1045    0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0934   -0.4771   -0.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5740   -1.7586   -0.4396 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7301    0.3844   -1.2662 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9826    0.0636   -1.9429 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0339   -0.0730   -0.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1355    1.2240   -0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1577    1.0998    0.9417 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4495    2.0403    1.7192 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8273   -0.0985    1.0906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8992    0.7104   -0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9869    1.0927   -1.3688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0903    1.6098    0.8727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7802   -0.0168    2.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2557   -1.6047    1.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3924   -1.3326   -0.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2518   -0.9222   -1.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9884   -2.0739   -0.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1146   -0.2038    1.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3947    0.9484   -0.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7922   -2.1848    0.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2463    0.8602   -2.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8062   -0.8747   -2.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7888   -0.8925   -0.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9805   -0.3630   -1.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1729    1.4543    0.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3397    2.0881   -0.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4031   -0.5252    0.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8151    2.5616    0.7312 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
  5  7  2  3
  7  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
  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
  6 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 13 31  1  0
 16 32  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
S-N-(3-Carboxypropyl)glutamine	HMDB
2-Amino-4-[(3-carboxypropyl)-C-hydroxycarbonimidoyl]butanoate	HMDB

Chemical Formula

C₉H₁₆N₂O₅

Average Molecular Weight

232.2337

Monoisotopic Molecular Weight

232.105921632

IUPAC Name

2-amino-4-[(3-carboxypropyl)-C-hydroxycarbonimidoyl]butanoic acid

Traditional Name

2-amino-4-[(3-carboxypropyl)-C-hydroxycarbonimidoyl]butanoic acid

CAS Registry Number

3183-72-0

SMILES

NC(CCC(O)=NCCCC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C9H16N2O5/c10-6(9(15)16)3-4-7(12)11-5-1-2-8(13)14/h6H,1-5,10H2,(H,11,12)(H,13,14)(H,15,16)

InChI Key

MKYPKZSGLSOGLL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glutamine and derivatives. Glutamine and derivatives are compounds containing glutamine or a derivative thereof resulting from reaction of glutamine 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

Glutamine and derivatives

Alternative Parents

Substituents

Glutamine or derivatives
Gamma amino acid or derivatives
Alpha-amino acid
Dicarboxylic acid or derivatives
Fatty amide
N-acyl-amine
Fatty acid
Fatty acyl
Carboxamide group
Amino acid
Secondary carboxylic acid amide
Carboxylic acid
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Primary aliphatic amine
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Primary amine
Amine
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029393)
Cytoplasm (HMDB: HMDB0029393)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029393)

Source

Endogenous

Endogenous (HMDB: HMDB0029393)

Plant

Plant (HMDB: HMDB0029393)

Exogenous

Food

Food (HMDB: HMDB0029393)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	190 - 191 °C	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	12.1 g/L	ALOGPS
logP	-3.2	ALOGPS
logP	-4	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	2.15	ChemAxon
pKa (Strongest Basic)	9.54	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	133.21 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	54.07 m³·mol⁻¹	ChemAxon
Polarizability	23.46 Å³	ChemAxon
Number of Rings	0	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]+	154.073	31661259
DarkChem	[M-H]-	148.648	31661259
DeepCCS	[M+H]+	149.562	30932474
DeepCCS	[M-H]-	145.735	30932474
DeepCCS	[M-2H]-	183.139	30932474
DeepCCS	[M+Na]+	158.803	30932474
AllCCS	[M+H]+	150.8	32859911
AllCCS	[M+H-H2O]+	147.6	32859911
AllCCS	[M+NH4]+	153.9	32859911
AllCCS	[M+Na]+	154.7	32859911
AllCCS	[M-H]-	151.8	32859911
AllCCS	[M+Na-2H]-	152.5	32859911
AllCCS	[M+HCOO]-	153.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
L-N-(3-Carboxypropyl)glutamine	NC(CCC(O)=NCCCC(O)=O)C(O)=O	3212.0	Standard polar	33892256
L-N-(3-Carboxypropyl)glutamine	NC(CCC(O)=NCCCC(O)=O)C(O)=O	2009.4	Standard non polar	33892256
L-N-(3-Carboxypropyl)glutamine	NC(CCC(O)=NCCCC(O)=O)C(O)=O	2401.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
L-N-(3-Carboxypropyl)glutamine,1TMS,isomer #1	C[Si](C)(C)OC(CCC(N)C(=O)O)=NCCCC(=O)O	2228.0	Semi standard non polar	33892256
L-N-(3-Carboxypropyl)glutamine,1TMS,isomer #2	C[Si](C)(C)OC(=O)CCCN=C(O)CCC(N)C(=O)O	2263.8	Semi standard non polar	33892256
L-N-(3-Carboxypropyl)glutamine,1TMS,isomer #3	C[Si](C)(C)OC(=O)C(N)CCC(O)=NCCCC(=O)O	2230.7	Semi standard non polar	33892256
L-N-(3-Carboxypropyl)glutamine,1TMS,isomer #4	C[Si](C)(C)NC(CCC(O)=NCCCC(=O)O)C(=O)O	2295.2	Semi standard non polar	33892256
L-N-(3-Carboxypropyl)glutamine,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(N)CCC(=NCCCC(=O)O)O[Si](C)(C)C	2211.1	Semi standard non polar	33892256
L-N-(3-Carboxypropyl)glutamine,2TMS,isomer #2	C[Si](C)(C)OC(=O)CCCN=C(CCC(N)C(=O)O)O[Si](C)(C)C	2204.5	Semi standard non polar	33892256
L-N-(3-Carboxypropyl)glutamine,2TMS,isomer #3	C[Si](C)(C)NC(CCC(=NCCCC(=O)O)O[Si](C)(C)C)C(=O)O	2288.7	Semi standard non polar	33892256
L-N-(3-Carboxypropyl)glutamine,2TMS,isomer #4	C[Si](C)(C)OC(=O)CCCN=C(O)CCC(N)C(=O)O[Si](C)(C)C	2203.4	Semi standard non polar	33892256
L-N-(3-Carboxypropyl)glutamine,2TMS,isomer #5	C[Si](C)(C)NC(CCC(O)=NCCCC(=O)O[Si](C)(C)C)C(=O)O	2294.7	Semi standard non polar	33892256
L-N-(3-Carboxypropyl)glutamine,2TMS,isomer #6	C[Si](C)(C)NC(CCC(O)=NCCCC(=O)O)C(=O)O[Si](C)(C)C	2288.0	Semi standard non polar	33892256
L-N-(3-Carboxypropyl)glutamine,2TMS,isomer #7	C[Si](C)(C)N(C(CCC(O)=NCCCC(=O)O)C(=O)O)[Si](C)(C)C	2495.8	Semi standard non polar	33892256
L-N-(3-Carboxypropyl)glutamine,3TMS,isomer #1	C[Si](C)(C)OC(=O)CCCN=C(CCC(N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2191.7	Semi standard non polar	33892256
L-N-(3-Carboxypropyl)glutamine,3TMS,isomer #2	C[Si](C)(C)NC(CCC(=NCCCC(=O)O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2271.9	Semi standard non polar	33892256
L-N-(3-Carboxypropyl)glutamine,3TMS,isomer #3	C[Si](C)(C)NC(CCC(=NCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	2275.4	Semi standard non polar	33892256
L-N-(3-Carboxypropyl)glutamine,3TMS,isomer #4	C[Si](C)(C)OC(CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=NCCCC(=O)O	2460.9	Semi standard non polar	33892256
L-N-(3-Carboxypropyl)glutamine,3TMS,isomer #5	C[Si](C)(C)NC(CCC(O)=NCCCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2257.0	Semi standard non polar	33892256
L-N-(3-Carboxypropyl)glutamine,3TMS,isomer #6	C[Si](C)(C)OC(=O)CCCN=C(O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2462.3	Semi standard non polar	33892256
L-N-(3-Carboxypropyl)glutamine,3TMS,isomer #7	C[Si](C)(C)OC(=O)C(CCC(O)=NCCCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2455.2	Semi standard non polar	33892256
L-N-(3-Carboxypropyl)glutamine,4TMS,isomer #1	C[Si](C)(C)NC(CCC(=NCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2237.5	Semi standard non polar	33892256
L-N-(3-Carboxypropyl)glutamine,4TMS,isomer #1	C[Si](C)(C)NC(CCC(=NCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2244.8	Standard non polar	33892256
L-N-(3-Carboxypropyl)glutamine,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCC(=NCCCC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2451.0	Semi standard non polar	33892256
L-N-(3-Carboxypropyl)glutamine,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCC(=NCCCC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2305.6	Standard non polar	33892256
L-N-(3-Carboxypropyl)glutamine,4TMS,isomer #3	C[Si](C)(C)OC(=O)CCCN=C(CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2435.7	Semi standard non polar	33892256
L-N-(3-Carboxypropyl)glutamine,4TMS,isomer #3	C[Si](C)(C)OC(=O)CCCN=C(CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2339.4	Standard non polar	33892256
L-N-(3-Carboxypropyl)glutamine,4TMS,isomer #4	C[Si](C)(C)OC(=O)CCCN=C(O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2415.7	Semi standard non polar	33892256
L-N-(3-Carboxypropyl)glutamine,4TMS,isomer #4	C[Si](C)(C)OC(=O)CCCN=C(O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2320.4	Standard non polar	33892256
L-N-(3-Carboxypropyl)glutamine,5TMS,isomer #1	C[Si](C)(C)OC(=O)CCCN=C(CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2417.5	Semi standard non polar	33892256
L-N-(3-Carboxypropyl)glutamine,5TMS,isomer #1	C[Si](C)(C)OC(=O)CCCN=C(CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2335.3	Standard non polar	33892256
L-N-(3-Carboxypropyl)glutamine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CCC(N)C(=O)O)=NCCCC(=O)O	2430.0	Semi standard non polar	33892256
L-N-(3-Carboxypropyl)glutamine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCCN=C(O)CCC(N)C(=O)O	2501.3	Semi standard non polar	33892256
L-N-(3-Carboxypropyl)glutamine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC(O)=NCCCC(=O)O	2482.5	Semi standard non polar	33892256
L-N-(3-Carboxypropyl)glutamine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CCC(O)=NCCCC(=O)O)C(=O)O	2534.3	Semi standard non polar	33892256
L-N-(3-Carboxypropyl)glutamine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC(=NCCCC(=O)O)O[Si](C)(C)C(C)(C)C	2628.9	Semi standard non polar	33892256
L-N-(3-Carboxypropyl)glutamine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCCN=C(CCC(N)C(=O)O)O[Si](C)(C)C(C)(C)C	2636.5	Semi standard non polar	33892256
L-N-(3-Carboxypropyl)glutamine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CCC(=NCCCC(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)O	2732.2	Semi standard non polar	33892256
L-N-(3-Carboxypropyl)glutamine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CCCN=C(O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C	2669.7	Semi standard non polar	33892256
L-N-(3-Carboxypropyl)glutamine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CCC(O)=NCCCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2772.5	Semi standard non polar	33892256
L-N-(3-Carboxypropyl)glutamine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CCC(O)=NCCCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2760.4	Semi standard non polar	33892256
L-N-(3-Carboxypropyl)glutamine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(CCC(O)=NCCCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2900.3	Semi standard non polar	33892256
L-N-(3-Carboxypropyl)glutamine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCN=C(CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2761.9	Semi standard non polar	33892256
L-N-(3-Carboxypropyl)glutamine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCC(=NCCCC(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2874.5	Semi standard non polar	33892256
L-N-(3-Carboxypropyl)glutamine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CCC(=NCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O	2883.6	Semi standard non polar	33892256
L-N-(3-Carboxypropyl)glutamine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NCCCC(=O)O	3074.7	Semi standard non polar	33892256
L-N-(3-Carboxypropyl)glutamine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CCC(O)=NCCCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2906.1	Semi standard non polar	33892256
L-N-(3-Carboxypropyl)glutamine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)CCCN=C(O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3103.9	Semi standard non polar	33892256
L-N-(3-Carboxypropyl)glutamine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(O)=NCCCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3108.3	Semi standard non polar	33892256
L-N-(3-Carboxypropyl)glutamine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCC(=NCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3005.2	Semi standard non polar	33892256
L-N-(3-Carboxypropyl)glutamine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCC(=NCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2884.9	Standard non polar	33892256
L-N-(3-Carboxypropyl)glutamine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=NCCCC(=O)O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3257.9	Semi standard non polar	33892256
L-N-(3-Carboxypropyl)glutamine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=NCCCC(=O)O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2933.9	Standard non polar	33892256
L-N-(3-Carboxypropyl)glutamine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCCN=C(CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3262.9	Semi standard non polar	33892256
L-N-(3-Carboxypropyl)glutamine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCCN=C(CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2953.4	Standard non polar	33892256
L-N-(3-Carboxypropyl)glutamine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CCCN=C(O)CCC(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	3278.6	Semi standard non polar	33892256
L-N-(3-Carboxypropyl)glutamine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CCCN=C(O)CCC(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	3037.2	Standard non polar	33892256
L-N-(3-Carboxypropyl)glutamine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCN=C(CCC(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)O[Si](C)(C)C(C)(C)C	3427.3	Semi standard non polar	33892256
L-N-(3-Carboxypropyl)glutamine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCN=C(CCC(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)O[Si](C)(C)C(C)(C)C	3088.9	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - L-N-(3-Carboxypropyl)glutamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-000l-9600000000-9839a65006432b45ca5a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-N-(3-Carboxypropyl)glutamine GC-MS (3 TMS) - 70eV, Positive	splash10-0089-8937300000-ac0614f564b6aa97e490	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-N-(3-Carboxypropyl)glutamine 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 - L-N-(3-Carboxypropyl)glutamine 10V, Positive-QTOF	splash10-0uyr-2930000000-cab25078e8f969187c04	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-N-(3-Carboxypropyl)glutamine 20V, Positive-QTOF	splash10-0udr-7900000000-bde9f9198c7ca69ad0cc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-N-(3-Carboxypropyl)glutamine 40V, Positive-QTOF	splash10-0pbc-9100000000-4c2f2504ca7099539ca3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-N-(3-Carboxypropyl)glutamine 10V, Negative-QTOF	splash10-001i-0590000000-108cc7d6449bde048750	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-N-(3-Carboxypropyl)glutamine 20V, Negative-QTOF	splash10-01q9-2930000000-d0a13d1dcc340af5a6a5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-N-(3-Carboxypropyl)glutamine 40V, Negative-QTOF	splash10-006y-9300000000-c120c6878050c0d08fce	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-N-(3-Carboxypropyl)glutamine 10V, Positive-QTOF	splash10-0fsr-3690000000-1aa583dea517e3521343	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-N-(3-Carboxypropyl)glutamine 20V, Positive-QTOF	splash10-000i-9400000000-a2eee36aeba70152c4b3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-N-(3-Carboxypropyl)glutamine 40V, Positive-QTOF	splash10-052r-9100000000-93d8e6a34e496904567d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-N-(3-Carboxypropyl)glutamine 10V, Negative-QTOF	splash10-03di-0690000000-27ec465065551102ff16	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-N-(3-Carboxypropyl)glutamine 20V, Negative-QTOF	splash10-0ina-1930000000-882296635f899d4c1a61	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-N-(3-Carboxypropyl)glutamine 40V, Negative-QTOF	splash10-001l-9400000000-0683716e8e7ca2927f80	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	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

FDB000478

KNApSAcK ID

Not Available

Chemspider ID

315618

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

355553

PDB ID

Not Available

ChEBI ID

102630

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 L-N-(3-Carboxypropyl)glutamine (HMDB0029393)

MOL for HMDB0029393 (L-N-(3-Carboxypropyl)glutamine)

3D MOL for HMDB0029393 (L-N-(3-Carboxypropyl)glutamine)

3D SDF for HMDB0029393 (L-N-(3-Carboxypropyl)glutamine)

3D-SDF for HMDB0029393 (L-N-(3-Carboxypropyl)glutamine)

PDB for HMDB0029393 (L-N-(3-Carboxypropyl)glutamine)

3D PDB for HMDB0029393 (L-N-(3-Carboxypropyl)glutamine)

SMILES for HMDB0029393 (L-N-(3-Carboxypropyl)glutamine)

INCHI for HMDB0029393 (L-N-(3-Carboxypropyl)glutamine)

Structure for HMDB0029393 (L-N-(3-Carboxypropyl)glutamine)

3D Structure for HMDB0029393 (L-N-(3-Carboxypropyl)glutamine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra