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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-11 23:04:33 UTC

Update Date

2022-09-22 18:35:11 UTC

HMDB ID

HMDB0037817

Secondary Accession Numbers

HMDB37817

Metabolite Identification

Common Name

Aldosine

Description

Aldosine belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Based on a literature review a small amount of articles have been published on Aldosine.

Structure

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

HMDB0037817
     RDKit          3D
Aldosine
 36 37  0  0  0  0  0  0  0  0999 V2000
    4.9127   -0.6523   -1.1602 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6212    0.3664   -0.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4632    1.4310   -0.5323 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3723    0.4528    0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6972   -0.9404    0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3228   -0.8628   -0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5414    0.2252    0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7812    0.1184    0.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2233   -1.2873    1.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1317   -1.8601    0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2615   -0.8600   -0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6740    0.4050   -0.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7357    1.3940   -0.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5983    2.5842   -0.5197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8557    0.9965   -1.5563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7661    0.9813    0.3807 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1322    1.4103    0.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4490    1.4463   -0.2580 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0840   -1.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6323    0.7815    1.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7312   -1.3509    1.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2826   -1.5884   -0.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8031   -1.8449   -0.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4584   -0.6054   -1.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5827    0.5287    1.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3515   -1.9509    1.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7850   -1.3090    2.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5748   -2.7735    0.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6423   -1.9760   -0.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7945   -0.6774    0.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0460   -1.2624   -0.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0676    0.1207   -1.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9214    0.1222   -2.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4536    1.8847    0.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6102    2.3316    0.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7531    2.1369   -0.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  1  0
  7 17  2  0
 17 18  1  0
 18  4  1  0
 16  8  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 15 33  1  0
 16 34  1  0
 17 35  1  0
 18 36  1  0
M  END


  Mrv0541 05061310012D          

 18 19  0  0  0  0            999 V2000
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
 10  3  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  6  1  0  0  0  0
 13  9  1  0  0  0  0
 14  8  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  2  0  0  0  0
 16 11  1  0  0  0  0
 17 12  2  0  0  0  0
 18 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037817

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1CCC(=CN1)C1CCCC(N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H18N2O4/c15-11(16)9-5-4-7(6-13-9)8-2-1-3-10(14-8)12(17)18/h6,8-10,13-14H,1-5H2,(H,15,16)(H,17,18)

> <INCHI_KEY>
FZNMMFIPIGBAJL-UHFFFAOYSA-N

> <FORMULA>
C12H18N2O4

> <MOLECULAR_WEIGHT>
254.2823

> <EXACT_MASS>
254.126657074

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
26.423596420939322

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(6-carboxypiperidin-2-yl)-1,2,3,4-tetrahydropyridine-2-carboxylic acid

> <ALOGPS_LOGP>
-1.40

> <JCHEM_LOGP>
-4.573440972184985

> <ALOGPS_LOGS>
-1.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.1241055917357348

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.356572462785226

> <JCHEM_PKA_STRONGEST_BASIC>
9.942923572114399

> <JCHEM_POLAR_SURFACE_AREA>
98.66000000000001

> <JCHEM_REFRACTIVITY>
62.889300000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.37e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(6-carboxypiperidin-2-yl)-1,2,3,4-tetrahydropyridine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037817
     RDKit          3D
Aldosine
 36 37  0  0  0  0  0  0  0  0999 V2000
    4.9127   -0.6523   -1.1602 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6212    0.3664   -0.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4632    1.4310   -0.5323 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3723    0.4528    0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6972   -0.9404    0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3228   -0.8628   -0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5414    0.2252    0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7812    0.1184    0.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2233   -1.2873    1.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1317   -1.8601    0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2615   -0.8600   -0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6740    0.4050   -0.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7357    1.3940   -0.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5983    2.5842   -0.5197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8557    0.9965   -1.5563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7661    0.9813    0.3807 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1322    1.4103    0.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4490    1.4463   -0.2580 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0840   -1.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6323    0.7815    1.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7312   -1.3509    1.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2826   -1.5884   -0.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8031   -1.8449   -0.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4584   -0.6054   -1.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5827    0.5287    1.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3515   -1.9509    1.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7850   -1.3090    2.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5748   -2.7735    0.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6423   -1.9760   -0.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7945   -0.6774    0.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0460   -1.2624   -0.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0676    0.1207   -1.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9214    0.1222   -2.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4536    1.8847    0.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6102    2.3316    0.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7531    2.1369   -0.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  1  0
  7 17  2  0
 17 18  1  0
 18  4  1  0
 16  8  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 15 33  1  0
 16 34  1  0
 17 35  1  0
 18 36  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      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -4.001   8.470   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0      -4.001   3.850   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0      -4.001  11.550   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -1.334  11.550   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -5.335   0.000   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    8                                                       
CONECT    3    1   10                                                       
CONECT    4    5    7                                                       
CONECT    5    4    9                                                       
CONECT    6    7   13                                                       
CONECT    7    4    6    8                                                  
CONECT    8    2    7   14                                                  
CONECT    9    5   11   13                                                  
CONECT   10    3   12   14                                                  
CONECT   11    9   15   16                                                  
CONECT   12   10   17   18                                                  
CONECT   13    6    9                                                       
CONECT   14    8   10                                                       
CONECT   15   11                                                            
CONECT   16   11                                                            
CONECT   17   12                                                            
CONECT   18   12                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END

COMPND    HMDB0037817
HETATM    1  O1  UNL     1       4.913  -0.652  -1.160  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.621   0.366  -0.522  1.00  0.00           C  
HETATM    3  O2  UNL     1       5.463   1.431  -0.532  1.00  0.00           O  
HETATM    4  C2  UNL     1       3.372   0.453   0.251  1.00  0.00           C  
HETATM    5  C3  UNL     1       2.697  -0.940   0.250  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.323  -0.863  -0.326  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.541   0.225   0.231  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.781   0.118   0.859  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.223  -1.287   1.173  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.132  -1.860   0.090  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.262  -0.860  -0.061  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.674   0.405  -0.618  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.736   1.394  -0.898  1.00  0.00           C  
HETATM   14  O3  UNL     1      -3.598   2.584  -0.520  1.00  0.00           O  
HETATM   15  O4  UNL     1      -4.856   0.996  -1.556  1.00  0.00           O  
HETATM   16  N1  UNL     1      -1.766   0.981   0.381  1.00  0.00           N  
HETATM   17  C12 UNL     1       1.132   1.410   0.258  1.00  0.00           C  
HETATM   18  N2  UNL     1       2.449   1.446  -0.258  1.00  0.00           N  
HETATM   19  H1  UNL     1       5.464   2.084  -1.353  1.00  0.00           H  
HETATM   20  H2  UNL     1       3.632   0.782   1.272  1.00  0.00           H  
HETATM   21  H3  UNL     1       2.731  -1.351   1.251  1.00  0.00           H  
HETATM   22  H4  UNL     1       3.283  -1.588  -0.435  1.00  0.00           H  
HETATM   23  H5  UNL     1       0.803  -1.845  -0.367  1.00  0.00           H  
HETATM   24  H6  UNL     1       1.458  -0.605  -1.434  1.00  0.00           H  
HETATM   25  H7  UNL     1      -0.583   0.529   1.928  1.00  0.00           H  
HETATM   26  H8  UNL     1      -0.351  -1.951   1.312  1.00  0.00           H  
HETATM   27  H9  UNL     1      -1.785  -1.309   2.115  1.00  0.00           H  
HETATM   28  H10 UNL     1      -2.575  -2.773   0.511  1.00  0.00           H  
HETATM   29  H11 UNL     1      -1.642  -1.976  -0.879  1.00  0.00           H  
HETATM   30  H12 UNL     1      -3.795  -0.677   0.915  1.00  0.00           H  
HETATM   31  H13 UNL     1      -4.046  -1.262  -0.769  1.00  0.00           H  
HETATM   32  H14 UNL     1      -2.068   0.121  -1.508  1.00  0.00           H  
HETATM   33  H15 UNL     1      -4.921   0.122  -2.091  1.00  0.00           H  
HETATM   34  H16 UNL     1      -1.454   1.885   0.058  1.00  0.00           H  
HETATM   35  H17 UNL     1       0.610   2.332   0.609  1.00  0.00           H  
HETATM   36  H18 UNL     1       2.753   2.137  -0.946  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   19
CONECT    4    5   18   20
CONECT    5    6   21   22
CONECT    6    7   23   24
CONECT    7    8   17   17
CONECT    8    9   16   25
CONECT    9   10   26   27
CONECT   10   11   28   29
CONECT   11   12   30   31
CONECT   12   13   16   32
CONECT   13   14   14   15
CONECT   15   33
CONECT   16   34
CONECT   17   18   35
CONECT   18   36
END

HMDB0037817
     RDKit          3D
Aldosine
 36 37  0  0  0  0  0  0  0  0999 V2000
    4.9127   -0.6523   -1.1602 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6212    0.3664   -0.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4632    1.4310   -0.5323 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3723    0.4528    0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6972   -0.9404    0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3228   -0.8628   -0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5414    0.2252    0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7812    0.1184    0.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2233   -1.2873    1.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1317   -1.8601    0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2615   -0.8600   -0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6740    0.4050   -0.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7357    1.3940   -0.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5983    2.5842   -0.5197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8557    0.9965   -1.5563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7661    0.9813    0.3807 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1322    1.4103    0.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4490    1.4463   -0.2580 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0840   -1.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6323    0.7815    1.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7312   -1.3509    1.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2826   -1.5884   -0.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8031   -1.8449   -0.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4584   -0.6054   -1.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5827    0.5287    1.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3515   -1.9509    1.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7850   -1.3090    2.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5748   -2.7735    0.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6423   -1.9760   -0.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7945   -0.6774    0.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0460   -1.2624   -0.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0676    0.1207   -1.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9214    0.1222   -2.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4536    1.8847    0.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6102    2.3316    0.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7531    2.1369   -0.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  1  0
  7 17  2  0
 17 18  1  0
 18  4  1  0
 16  8  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 15 33  1  0
 16 34  1  0
 17 35  1  0
 18 36  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
5-(6-Carboxy-2-piperidinyl)-1,2,3,4-tetrahydro-2-pyridinecarboxylic acid, 9ci	HMDB
5-(6-Carboxypiperidin-2-yl)-1,2,3,4-tetrahydropyridine-2-carboxylate	Generator
Aldosine	MeSH

Chemical Formula

C₁₂H₁₈N₂O₄

Average Molecular Weight

254.2823

Monoisotopic Molecular Weight

254.126657074

IUPAC Name

5-(6-carboxypiperidin-2-yl)-1,2,3,4-tetrahydropyridine-2-carboxylic acid

Traditional Name

5-(6-carboxypiperidin-2-yl)-1,2,3,4-tetrahydropyridine-2-carboxylic acid

CAS Registry Number

142759-11-3

SMILES

OC(=O)C1CCC(=CN1)C1CCCC(N1)C(O)=O

InChI Identifier

InChI=1S/C12H18N2O4/c15-11(16)9-5-4-7(6-13-9)8-2-1-3-10(14-8)12(17)18/h6,8-10,13-14H,1-5H2,(H,15,16)(H,17,18)

InChI Key

FZNMMFIPIGBAJL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids

Alternative Parents

Substituents

Alpha-amino acid
Piperidinecarboxylic acid
Tetrahydropyridine
Dicarboxylic acid or derivatives
Hydropyridine
Piperidine
Amino acid
Allylamine
Carboxylic acid
Secondary aliphatic amine
Enamine
Secondary amine
Organoheterocyclic compound
Azacycle
Organonitrogen compound
Organic nitrogen compound
Carbonyl group
Organooxygen compound
Organic oxygen compound
Amine
Organic oxide
Organopnictogen compound
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: HMDB0037817)
Cytoplasm (HMDB: HMDB0037817)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037817)

Source

Exogenous

Food

Food (HMDB: HMDB0037817)

Not Available

Nutrient (HMDB: HMDB0037817)

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	3.37 g/L	ALOGPS
logP	-1.4	ALOGPS
logP	-4.6	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	1.36	ChemAxon
pKa (Strongest Basic)	9.94	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	98.66 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	62.89 m³·mol⁻¹	ChemAxon
Polarizability	26.42 Å³	ChemAxon
Number of Rings	2	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]+	160.416	31661259
DarkChem	[M-H]-	153.439	31661259
DeepCCS	[M+H]+	154.758	30932474
DeepCCS	[M-H]-	152.4	30932474
DeepCCS	[M-2H]-	186.475	30932474
DeepCCS	[M+Na]+	161.34	30932474
AllCCS	[M+H]+	160.6	32859911
AllCCS	[M+H-H2O]+	156.8	32859911
AllCCS	[M+NH4]+	164.1	32859911
AllCCS	[M+Na]+	165.1	32859911
AllCCS	[M-H]-	160.6	32859911
AllCCS	[M+Na-2H]-	160.5	32859911
AllCCS	[M+HCOO]-	160.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Aldosine	OC(=O)C1CCC(=CN1)C1CCCC(N1)C(O)=O	3676.7	Standard polar	33892256
Aldosine	OC(=O)C1CCC(=CN1)C1CCCC(N1)C(O)=O	2220.1	Standard non polar	33892256
Aldosine	OC(=O)C1CCC(=CN1)C1CCCC(N1)C(O)=O	2557.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Aldosine,1TMS,isomer #1	C[Si](C)(C)OC(=O)C1CCC(C2CCCC(C(=O)O)N2)=CN1	2454.5	Semi standard non polar	33892256
Aldosine,1TMS,isomer #2	C[Si](C)(C)OC(=O)C1CCCC(C2=CNC(C(=O)O)CC2)N1	2469.4	Semi standard non polar	33892256
Aldosine,1TMS,isomer #3	C[Si](C)(C)N1C=C(C2CCCC(C(=O)O)N2)CCC1C(=O)O	2463.5	Semi standard non polar	33892256
Aldosine,1TMS,isomer #4	C[Si](C)(C)N1C(C(=O)O)CCCC1C1=CNC(C(=O)O)CC1	2434.7	Semi standard non polar	33892256
Aldosine,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1CCC(C2CCCC(C(=O)O[Si](C)(C)C)N2)=CN1	2430.1	Semi standard non polar	33892256
Aldosine,2TMS,isomer #2	C[Si](C)(C)OC(=O)C1CCC(C2CCCC(C(=O)O)N2[Si](C)(C)C)=CN1	2383.9	Semi standard non polar	33892256
Aldosine,2TMS,isomer #3	C[Si](C)(C)OC(=O)C1CCC(C2CCCC(C(=O)O)N2)=CN1[Si](C)(C)C	2454.9	Semi standard non polar	33892256
Aldosine,2TMS,isomer #4	C[Si](C)(C)OC(=O)C1CCCC(C2=CN([Si](C)(C)C)C(C(=O)O)CC2)N1	2465.5	Semi standard non polar	33892256
Aldosine,2TMS,isomer #5	C[Si](C)(C)OC(=O)C1CCCC(C2=CNC(C(=O)O)CC2)N1[Si](C)(C)C	2385.0	Semi standard non polar	33892256
Aldosine,2TMS,isomer #6	C[Si](C)(C)N1C=C(C2CCCC(C(=O)O)N2[Si](C)(C)C)CCC1C(=O)O	2417.1	Semi standard non polar	33892256
Aldosine,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1CCC(C2CCCC(C(=O)O[Si](C)(C)C)N2[Si](C)(C)C)=CN1	2376.7	Semi standard non polar	33892256
Aldosine,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1CCC(C2CCCC(C(=O)O[Si](C)(C)C)N2[Si](C)(C)C)=CN1	2413.9	Standard non polar	33892256
Aldosine,3TMS,isomer #2	C[Si](C)(C)OC(=O)C1CCCC(C2=CN([Si](C)(C)C)C(C(=O)O[Si](C)(C)C)CC2)N1	2471.0	Semi standard non polar	33892256
Aldosine,3TMS,isomer #2	C[Si](C)(C)OC(=O)C1CCCC(C2=CN([Si](C)(C)C)C(C(=O)O[Si](C)(C)C)CC2)N1	2390.3	Standard non polar	33892256
Aldosine,3TMS,isomer #3	C[Si](C)(C)OC(=O)C1CCC(C2CCCC(C(=O)O)N2[Si](C)(C)C)=CN1[Si](C)(C)C	2436.3	Semi standard non polar	33892256
Aldosine,3TMS,isomer #3	C[Si](C)(C)OC(=O)C1CCC(C2CCCC(C(=O)O)N2[Si](C)(C)C)=CN1[Si](C)(C)C	2376.9	Standard non polar	33892256
Aldosine,3TMS,isomer #4	C[Si](C)(C)OC(=O)C1CCCC(C2=CN([Si](C)(C)C)C(C(=O)O)CC2)N1[Si](C)(C)C	2453.1	Semi standard non polar	33892256
Aldosine,3TMS,isomer #4	C[Si](C)(C)OC(=O)C1CCCC(C2=CN([Si](C)(C)C)C(C(=O)O)CC2)N1[Si](C)(C)C	2401.6	Standard non polar	33892256
Aldosine,4TMS,isomer #1	C[Si](C)(C)OC(=O)C1CCC(C2CCCC(C(=O)O[Si](C)(C)C)N2[Si](C)(C)C)=CN1[Si](C)(C)C	2469.1	Semi standard non polar	33892256
Aldosine,4TMS,isomer #1	C[Si](C)(C)OC(=O)C1CCC(C2CCCC(C(=O)O[Si](C)(C)C)N2[Si](C)(C)C)=CN1[Si](C)(C)C	2426.7	Standard non polar	33892256
Aldosine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CCC(C2CCCC(C(=O)O)N2)=CN1	2720.3	Semi standard non polar	33892256
Aldosine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1CCCC(C2=CNC(C(=O)O)CC2)N1	2726.9	Semi standard non polar	33892256
Aldosine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C=C(C2CCCC(C(=O)O)N2)CCC1C(=O)O	2720.9	Semi standard non polar	33892256
Aldosine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C(C(=O)O)CCCC1C1=CNC(C(=O)O)CC1	2670.0	Semi standard non polar	33892256
Aldosine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CCC(C2CCCC(C(=O)O[Si](C)(C)C(C)(C)C)N2)=CN1	2884.9	Semi standard non polar	33892256
Aldosine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1CCC(C2CCCC(C(=O)O)N2[Si](C)(C)C(C)(C)C)=CN1	2859.3	Semi standard non polar	33892256
Aldosine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1CCC(C2CCCC(C(=O)O)N2)=CN1[Si](C)(C)C(C)(C)C	2927.1	Semi standard non polar	33892256
Aldosine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1CCCC(C2=CN([Si](C)(C)C(C)(C)C)C(C(=O)O)CC2)N1	2920.7	Semi standard non polar	33892256
Aldosine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1CCCC(C2=CNC(C(=O)O)CC2)N1[Si](C)(C)C(C)(C)C	2864.5	Semi standard non polar	33892256
Aldosine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N1C=C(C2CCCC(C(=O)O)N2[Si](C)(C)C(C)(C)C)CCC1C(=O)O	2905.2	Semi standard non polar	33892256
Aldosine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CCC(C2CCCC(C(=O)O[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C)=CN1	3035.0	Semi standard non polar	33892256
Aldosine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CCC(C2CCCC(C(=O)O[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C)=CN1	3047.1	Standard non polar	33892256
Aldosine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1CCCC(C2=CN([Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)CC2)N1	3095.2	Semi standard non polar	33892256
Aldosine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1CCCC(C2=CN([Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)CC2)N1	3025.6	Standard non polar	33892256
Aldosine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1CCC(C2CCCC(C(=O)O)N2[Si](C)(C)C(C)(C)C)=CN1[Si](C)(C)C(C)(C)C	3116.3	Semi standard non polar	33892256
Aldosine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1CCC(C2CCCC(C(=O)O)N2[Si](C)(C)C(C)(C)C)=CN1[Si](C)(C)C(C)(C)C	3020.5	Standard non polar	33892256
Aldosine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1CCCC(C2=CN([Si](C)(C)C(C)(C)C)C(C(=O)O)CC2)N1[Si](C)(C)C(C)(C)C	3114.5	Semi standard non polar	33892256
Aldosine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1CCCC(C2=CN([Si](C)(C)C(C)(C)C)C(C(=O)O)CC2)N1[Si](C)(C)C(C)(C)C	3034.5	Standard non polar	33892256
Aldosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CCC(C2CCCC(C(=O)O[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C)=CN1[Si](C)(C)C(C)(C)C	3300.1	Semi standard non polar	33892256
Aldosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CCC(C2CCCC(C(=O)O[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C)=CN1[Si](C)(C)C(C)(C)C	3227.1	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Aldosine GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-1920000000-9598121ab51da7fde43f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aldosine GC-MS (2 TMS) - 70eV, Positive	splash10-001i-3192000000-5ef58f684d744e0ccf1c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aldosine 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 - Aldosine 10V, Positive-QTOF	splash10-0a4i-0190000000-d001626fda507f603c3d	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aldosine 20V, Positive-QTOF	splash10-0a4i-0890000000-ea4aa938410da8881da3	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aldosine 40V, Positive-QTOF	splash10-03ei-2900000000-a1678d5d62555e26cb0e	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aldosine 10V, Negative-QTOF	splash10-0udi-0190000000-a7bb938ec1bbc3d1cc05	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aldosine 20V, Negative-QTOF	splash10-0pb9-0590000000-7d957b91af8599703254	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aldosine 40V, Negative-QTOF	splash10-07eo-4910000000-fc71073b0968201ed5c8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aldosine 10V, Positive-QTOF	splash10-0a4i-0090000000-a3bf448958a8f8293558	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aldosine 20V, Positive-QTOF	splash10-0bt9-0970000000-f82d09b32ec6dbe35ffc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aldosine 40V, Positive-QTOF	splash10-03l0-2910000000-53579ce68f735b1679ad	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aldosine 10V, Negative-QTOF	splash10-0udi-0090000000-760f1f99846063725615	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aldosine 20V, Negative-QTOF	splash10-0udi-0090000000-6f1ea50a250b2dca9eb3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aldosine 40V, Negative-QTOF	splash10-001l-7900000000-5003f73f44a6a9c5f233	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)	2021-09-24	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

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Asthma	33739820	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Asthma	33739820	details

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

FDB016962

KNApSAcK ID

Not Available

Chemspider ID

28686448

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

57357510

PDB ID

Not Available

ChEBI ID

Not Available

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

Nakamura F, Suyama K: An amino acid derived from aldol crosslink of elastin and collagen: structure, distribution, aging, and two models of hyperglycemia. Arch Biochem Biophys. 1996 Jan 15;325(2):167-73. [PubMed:8561494 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Aldosine (HMDB0037817)

MOL for HMDB0037817 (Aldosine)

3D MOL for HMDB0037817 (Aldosine)

3D SDF for HMDB0037817 (Aldosine)

3D-SDF for HMDB0037817 (Aldosine)

PDB for HMDB0037817 (Aldosine)

3D PDB for HMDB0037817 (Aldosine)

SMILES for HMDB0037817 (Aldosine)

INCHI for HMDB0037817 (Aldosine)

Structure for HMDB0037817 (Aldosine)

3D Structure for HMDB0037817 (Aldosine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra