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Showing metabocard for L-arogenate (HMDB0304400)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 09:29:44 UTC
Update Date2021-09-24 09:29:44 UTC
HMDB IDHMDB0304400
Secondary Accession NumbersNone
Metabolite Identification
Common NameL-arogenate
Description2-amino-3-(1-carboxy-4-hydroxycyclohexa-2,5-dien-1-yl)propanoate 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 very few articles have been published on 2-amino-3-(1-carboxy-4-hydroxycyclohexa-2,5-dien-1-yl)propanoate.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304400 (L-arogenate)


  Mrv1533004241520562D          

 16 16  0  0  0  0            999 V2000
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4973    1.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8847    2.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7092    2.7519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4475    3.4228    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.9345    1.2951    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.1018    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9263    1.9947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6646    2.6656    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  CHG  3  12  -1  13   1  16  -1
M  END
Download

3D MOL for HMDB0304400 (L-arogenate)

HMDB0304400
     RDKit          3D
L-arogenate
 28 28  0  0  0  0  0  0  0  0999 V2000
    2.0177    0.4252    1.2861 N   0  0  0  0  0  4  0  0  0  0  0  0
    2.0287    0.0105   -0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7203   -0.3765   -0.6628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3555    0.6449   -0.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0082    1.8565   -1.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6099    2.2656   -2.4876 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1071    2.5958   -1.0798 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.5185    0.0021   -1.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5056   -0.6103   -0.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5191   -0.6999    0.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0361   -1.9249    1.1029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7622    0.4166    1.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7781    1.0286    0.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9750   -1.1614   -0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5042   -2.3001   -0.4097 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3267   -1.0410    0.0017 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.0676    1.4604    1.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8750    0.0728    1.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1799    0.0754    1.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5514    0.8050   -0.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3416   -1.2486   -0.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8817   -0.7883   -1.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4832    0.0795   -2.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3077   -1.0505   -1.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5943   -0.5737    0.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8097   -2.5346    1.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0425    0.7225    2.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2629    1.8484    1.1683 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  2  0
  5  7  1  0
  4  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
  2 14  1  0
 14 15  2  0
 14 16  1  0
 13  4  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
M  CHG  3   1   1   7  -1  16  -1
M  END
Download

3D SDF for HMDB0304400 (L-arogenate)


  Mrv1533004241520562D          

 16 16  0  0  0  0            999 V2000
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4973    1.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8847    2.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7092    2.7519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4475    3.4228    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.9345    1.2951    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.1018    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9263    1.9947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6646    2.6656    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  CHG  3  12  -1  13   1  16  -1
M  END
> <DATABASE_ID>
HMDB0304400

> <DATABASE_NAME>
hmdb

> <SMILES>
[NH3+]C(CC1(C=CC(O)C=C1)C([O-])=O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H13NO5/c11-7(8(13)14)5-10(9(15)16)3-1-6(12)2-4-10/h1-4,6-7,12H,5,11H2,(H,13,14)(H,15,16)/p-1

> <INCHI_KEY>
MIEILDYWGANZNH-UHFFFAOYSA-M

> <FORMULA>
C10H12NO5

> <MOLECULAR_WEIGHT>
226.209

> <EXACT_MASS>
226.07209607

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
20.383203803329696

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(2-azaniumyl-2-carboxylatoethyl)-4-hydroxycyclohexa-2,5-diene-1-carboxylate

> <ALOGPS_LOGP>
-1.73

> <JCHEM_LOGP>
-3.087520089417646

> <ALOGPS_LOGS>
-1.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.0724243272322935

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9577070914356351

> <JCHEM_PKA_STRONGEST_BASIC>
9.501665478022854

> <JCHEM_POLAR_SURFACE_AREA>
128.13

> <JCHEM_REFRACTIVITY>
88.9257

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.70e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2-ammonio-2-carboxylatoethyl)-4-hydroxycyclohexa-2,5-diene-1-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0304400 (L-arogenate)

HMDB0304400
     RDKit          3D
L-arogenate
 28 28  0  0  0  0  0  0  0  0999 V2000
    2.0177    0.4252    1.2861 N   0  0  0  0  0  4  0  0  0  0  0  0
    2.0287    0.0105   -0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7203   -0.3765   -0.6628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3555    0.6449   -0.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0082    1.8565   -1.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6099    2.2656   -2.4876 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1071    2.5958   -1.0798 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.5185    0.0021   -1.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5056   -0.6103   -0.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5191   -0.6999    0.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0361   -1.9249    1.1029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7622    0.4166    1.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7781    1.0286    0.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9750   -1.1614   -0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5042   -2.3001   -0.4097 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3267   -1.0410    0.0017 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.0676    1.4604    1.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8750    0.0728    1.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1799    0.0754    1.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5514    0.8050   -0.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3416   -1.2486   -0.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8817   -0.7883   -1.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4832    0.0795   -2.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3077   -1.0505   -1.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5943   -0.5737    0.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8097   -2.5346    1.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0425    0.7225    2.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2629    1.8484    1.1683 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  2  0
  5  7  1  0
  4  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
  2 14  1  0
 14 15  2  0
 14 16  1  0
 13  4  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
M  CHG  3   1   1   7  -1  16  -1
M  END
Download

PDB for HMDB0304400 (L-arogenate)

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.611   3.670   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.928   3.723   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.651   5.083   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.190   5.137   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -0.835   6.389   0.000  0.00  0.00           O-1
HETATM   13  N   UNK     0      -1.744   2.417   0.000  0.00  0.00           N+1
HETATM   14  C   UNK     0       2.057   3.670   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.596   3.723   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       1.241   4.976   0.000  0.00  0.00           O-1
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8   14                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    3    9                                                       
CONECT    9    8   10   13                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    9                                                            
CONECT   14    3   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END
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3D PDB for HMDB0304400 (L-arogenate)

COMPND    HMDB0304400
HETATM    1  N1  UNL     1       2.018   0.425   1.286  1.00  0.00           N1+
HETATM    2  C1  UNL     1       2.029   0.010  -0.093  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.720  -0.376  -0.663  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.356   0.645  -0.689  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.008   1.857  -1.478  1.00  0.00           C  
HETATM    6  O1  UNL     1      -0.610   2.266  -2.488  1.00  0.00           O  
HETATM    7  O2  UNL     1       1.107   2.596  -1.080  1.00  0.00           O1-
HETATM    8  C5  UNL     1      -1.518   0.002  -1.417  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.506  -0.610  -0.825  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.519  -0.700   0.657  1.00  0.00           C  
HETATM   11  O3  UNL     1      -2.036  -1.925   1.103  1.00  0.00           O  
HETATM   12  C8  UNL     1      -1.762   0.417   1.280  1.00  0.00           C  
HETATM   13  C9  UNL     1      -0.778   1.029   0.667  1.00  0.00           C  
HETATM   14  C10 UNL     1       2.975  -1.161  -0.173  1.00  0.00           C  
HETATM   15  O4  UNL     1       2.504  -2.300  -0.410  1.00  0.00           O  
HETATM   16  O5  UNL     1       4.327  -1.041   0.002  1.00  0.00           O1-
HETATM   17  H1  UNL     1       2.068   1.460   1.418  1.00  0.00           H  
HETATM   18  H2  UNL     1       2.875   0.073   1.804  1.00  0.00           H  
HETATM   19  H3  UNL     1       1.180   0.075   1.820  1.00  0.00           H  
HETATM   20  H4  UNL     1       2.551   0.805  -0.694  1.00  0.00           H  
HETATM   21  H5  UNL     1       0.342  -1.249  -0.078  1.00  0.00           H  
HETATM   22  H6  UNL     1       0.882  -0.788  -1.702  1.00  0.00           H  
HETATM   23  H7  UNL     1      -1.483   0.080  -2.495  1.00  0.00           H  
HETATM   24  H8  UNL     1      -3.308  -1.050  -1.386  1.00  0.00           H  
HETATM   25  H9  UNL     1      -3.594  -0.574   0.967  1.00  0.00           H  
HETATM   26  H10 UNL     1      -2.810  -2.535   1.231  1.00  0.00           H  
HETATM   27  H11 UNL     1      -2.042   0.723   2.268  1.00  0.00           H  
HETATM   28  H12 UNL     1      -0.263   1.848   1.168  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3   14   20
CONECT    3    4   21   22
CONECT    4    5    8   13
CONECT    5    6    6    7
CONECT    8    9    9   23
CONECT    9   10   24
CONECT   10   11   12   25
CONECT   11   26
CONECT   12   13   13   27
CONECT   13   28
CONECT   14   15   15   16
END
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SMILES for HMDB0304400 (L-arogenate)

[NH3+]C(CC1(C=CC(O)C=C1)C([O-])=O)C([O-])=O
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INCHI for HMDB0304400 (L-arogenate)

InChI=1S/C10H13NO5/c11-7(8(13)14)5-10(9(15)16)3-1-6(12)2-4-10/h1-4,6-7,12H,5,11H2,(H,13,14)(H,15,16)/p-1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Amino-3-(1-carboxy-4-hydroxycyclohexa-2,5-dien-1-yl)propanoic acidGenerator
L-Arogenic acidGenerator
Chemical FormulaC10H12NO5
Average Molecular Weight226.209
Monoisotopic Molecular Weight226.07209607
IUPAC Name1-(2-azaniumyl-2-carboxylatoethyl)-4-hydroxycyclohexa-2,5-diene-1-carboxylate
Traditional Name1-(2-ammonio-2-carboxylatoethyl)-4-hydroxycyclohexa-2,5-diene-1-carboxylate
CAS Registry NumberNot Available
SMILES
[NH3+]C(CC1(C=CC(O)C=C1)C([O-])=O)C([O-])=O
InChI Identifier
InChI=1S/C10H13NO5/c11-7(8(13)14)5-10(9(15)16)3-1-6(12)2-4-10/h1-4,6-7,12H,5,11H2,(H,13,14)(H,15,16)/p-1
InChI KeyMIEILDYWGANZNH-UHFFFAOYSA-M
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).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acids
Alternative Parents
Substituents
  • Alpha-amino acid
  • Dicarboxylic acid or derivatives
  • Carboxylic acid salt
  • Amino acid
  • Secondary alcohol
  • Carboxylic acid
  • Alcohol
  • Organic nitrogen compound
  • Organic salt
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Amine
  • Organic anion
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-1.7ALOGPS
logP-3.1ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)1.96ChemAxon
pKa (Strongest Basic)9.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area128.13 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity88.93 m³·mol⁻¹ChemAxon
Polarizability20.38 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+147.57232859911
AllCCS[M+H-H2O]+143.76832859911
AllCCS[M+Na]+152.12732859911
AllCCS[M+NH4]+151.10932859911
AllCCS[M-H]-145.33332859911
AllCCS[M+Na-2H]-145.35832859911
AllCCS[M+HCOO]-145.48232859911
DeepCCS[M+H]+150.3530932474
DeepCCS[M-H]-147.99230932474
DeepCCS[M-2H]-180.94230932474
DeepCCS[M+Na]+157.29330932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-arogenate 10V, Negative-QTOFsplash10-0a4i-0590000000-57ed19e68ea1cd082e812019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-arogenate 20V, Negative-QTOFsplash10-0c00-2940000000-cf698c776216b53fa81d2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-arogenate 40V, Negative-QTOFsplash10-00di-9500000000-a995f5bbd89011df13762019-02-23Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB030956
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound74413465
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available