Hmdb loader

Showing metabocard for 4-Aminobenzoyl-(beta)-alanine (HMDB0060757)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-07-04 18:57:40 UTC
Update Date2023-02-21 17:30:13 UTC
HMDB IDHMDB0060757
Secondary Accession Numbers
  • HMDB60757
Metabolite Identification
Common Name4-Aminobenzoyl-(beta)-alanine
Description4-Aminobenzoyl-(beta)-alanine is a metabolite of balsalazide. Balsalazide is an anti-inflammatory drug used in the treatment of inflammatory bowel disease. It is sold under the name 'Colazal' in the US and 'Colazide' in the UK. It is also sold in generic form in the US by several generic manufacturers. It is usually administered as the disodium salt. Balsalazide releases mesalazine, also known as 5-aminosalicylic acid, or 5-ASA, in the large intestine. (Wikipedia)
Structure
Data?1677000613
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0060757 (4-Aminobenzoyl-(beta)-alanine)


  Mrv0541 07041311572D          

 15 15  0  0  0  0            999 V2000
   -1.4289    2.4750    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
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    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    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    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
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  5  1  0  0  0  0
  7  1  2  0  0  0  0
  7  2  1  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  6  1  0  0  0  0
 12 10  1  0  0  0  0
 13  9  2  0  0  0  0
 14  9  1  0  0  0  0
 15 10  2  0  0  0  0
M  END
Download

3D MOL for HMDB0060757 (4-Aminobenzoyl-(beta)-alanine)

HMDB0060757
     RDKit          3D
4-Aminobenzoyl-(beta)-alanine
 27 27  0  0  0  0  0  0  0  0999 V2000
   -5.2289   -0.0560   -0.4153 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8119   -0.1650   -0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0446   -0.6357   -1.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6863   -0.7387   -1.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0182   -0.3556   -0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4195   -0.4607   -0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9860   -1.1980   -0.9546 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1280    0.2250    0.9076 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5661    0.1745    1.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1907    0.7183   -0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6639    0.6621   -0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249    1.5713    0.6483 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3517   -0.4187   -0.5719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7646    0.1128    0.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1638    0.2154    0.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8757   -0.8730   -0.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6820    0.8878   -0.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6007   -0.9276   -2.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1132   -1.1131   -2.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6089    0.8162    1.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -0.8578    1.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8906    0.8148    1.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8191    1.7694   -0.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8473    0.1403   -1.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3838   -1.3211   -0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3009    0.4213    1.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7069    0.5918    1.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  5 14  1  0
 14 15  2  0
 15  2  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  4 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
 10 23  1  0
 10 24  1  0
 13 25  1  0
 14 26  1  0
 15 27  1  0
M  END
Download

3D SDF for HMDB0060757 (4-Aminobenzoyl-(beta)-alanine)


  Mrv0541 07041311572D          

 15 15  0  0  0  0            999 V2000
   -1.4289    2.4750    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
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    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    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    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
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  5  1  0  0  0  0
  7  1  2  0  0  0  0
  7  2  1  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  6  1  0  0  0  0
 12 10  1  0  0  0  0
 13  9  2  0  0  0  0
 14  9  1  0  0  0  0
 15 10  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060757

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=CC=C(C=C1)C(=O)NCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N2O3/c11-8-3-1-7(2-4-8)10(15)12-6-5-9(13)14/h1-4H,5-6,11H2,(H,12,15)(H,13,14)

> <INCHI_KEY>
VHAXWROFYVPXMZ-UHFFFAOYSA-N

> <FORMULA>
C10H12N2O3

> <MOLECULAR_WEIGHT>
208.2139

> <EXACT_MASS>
208.08479226

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
21.300870260474685

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(4-aminophenyl)formamido]propanoic acid

> <ALOGPS_LOGP>
-0.33

> <JCHEM_LOGP>
-0.5738769603954887

> <ALOGPS_LOGS>
-1.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.77384788416957

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9250174661332857

> <JCHEM_PKA_STRONGEST_BASIC>
4.391996014622413

> <JCHEM_POLAR_SURFACE_AREA>
92.41999999999999

> <JCHEM_REFRACTIVITY>
55.517500000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(4-aminophenyl)formamido]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0060757 (4-Aminobenzoyl-(beta)-alanine)

HMDB0060757
     RDKit          3D
4-Aminobenzoyl-(beta)-alanine
 27 27  0  0  0  0  0  0  0  0999 V2000
   -5.2289   -0.0560   -0.4153 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8119   -0.1650   -0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0446   -0.6357   -1.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6863   -0.7387   -1.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0182   -0.3556   -0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4195   -0.4607   -0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9860   -1.1980   -0.9546 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1280    0.2250    0.9076 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5661    0.1745    1.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1907    0.7183   -0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6639    0.6621   -0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249    1.5713    0.6483 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3517   -0.4187   -0.5719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7646    0.1128    0.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1638    0.2154    0.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8757   -0.8730   -0.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6820    0.8878   -0.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6007   -0.9276   -2.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1132   -1.1131   -2.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6089    0.8162    1.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -0.8578    1.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8906    0.8148    1.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8191    1.7694   -0.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8473    0.1403   -1.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3838   -1.3211   -0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3009    0.4213    1.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7069    0.5918    1.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  5 14  1  0
 14 15  2  0
 15  2  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  4 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
 10 23  1  0
 10 24  1  0
 13 25  1  0
 14 26  1  0
 15 27  1  0
M  END
Download

PDB for HMDB0060757 (4-Aminobenzoyl-(beta)-alanine)

HEADER    PROTEIN                                 04-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-13         0                                  
HETATM    1  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001   5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335   3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -6.668   5.390   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       0.000   3.080   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0       5.335   3.080   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       4.001   0.770   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -1.334   0.770   0.000  0.00  0.00           O+0
CONECT    1    3    7                                                       
CONECT    2    4    7                                                       
CONECT    3    1    8                                                       
CONECT    4    2    8                                                       
CONECT    5    6    9                                                       
CONECT    6    5   12                                                       
CONECT    7    1    2   10                                                  
CONECT    8    3    4   11                                                  
CONECT    9    5   13   14                                                  
CONECT   10    7   12   15                                                  
CONECT   11    8                                                            
CONECT   12    6   10                                                       
CONECT   13    9                                                            
CONECT   14    9                                                            
CONECT   15   10                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END
Download

3D PDB for HMDB0060757 (4-Aminobenzoyl-(beta)-alanine)

COMPND    HMDB0060757
HETATM    1  N1  UNL     1      -5.229  -0.056  -0.415  1.00  0.00           N  
HETATM    2  C1  UNL     1      -3.812  -0.165  -0.358  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.045  -0.636  -1.408  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.686  -0.739  -1.351  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.018  -0.356  -0.185  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.419  -0.461  -0.091  1.00  0.00           C  
HETATM    7  O1  UNL     1       0.986  -1.198  -0.955  1.00  0.00           O  
HETATM    8  N2  UNL     1       1.128   0.225   0.908  1.00  0.00           N  
HETATM    9  C6  UNL     1       2.566   0.175   1.070  1.00  0.00           C  
HETATM   10  C7  UNL     1       3.191   0.718  -0.194  1.00  0.00           C  
HETATM   11  C8  UNL     1       4.664   0.662  -0.004  1.00  0.00           C  
HETATM   12  O2  UNL     1       5.225   1.571   0.648  1.00  0.00           O  
HETATM   13  O3  UNL     1       5.352  -0.419  -0.572  1.00  0.00           O  
HETATM   14  C9  UNL     1      -1.765   0.113   0.865  1.00  0.00           C  
HETATM   15  C10 UNL     1      -3.164   0.215   0.797  1.00  0.00           C  
HETATM   16  H1  UNL     1      -5.876  -0.873  -0.379  1.00  0.00           H  
HETATM   17  H2  UNL     1      -5.682   0.888  -0.499  1.00  0.00           H  
HETATM   18  H3  UNL     1      -3.601  -0.928  -2.308  1.00  0.00           H  
HETATM   19  H4  UNL     1      -1.113  -1.113  -2.198  1.00  0.00           H  
HETATM   20  H5  UNL     1       0.609   0.816   1.582  1.00  0.00           H  
HETATM   21  H6  UNL     1       2.917  -0.858   1.291  1.00  0.00           H  
HETATM   22  H7  UNL     1       2.891   0.815   1.923  1.00  0.00           H  
HETATM   23  H8  UNL     1       2.819   1.769  -0.300  1.00  0.00           H  
HETATM   24  H9  UNL     1       2.847   0.140  -1.046  1.00  0.00           H  
HETATM   25  H10 UNL     1       5.384  -1.321  -0.097  1.00  0.00           H  
HETATM   26  H11 UNL     1      -1.301   0.421   1.800  1.00  0.00           H  
HETATM   27  H12 UNL     1      -3.707   0.592   1.654  1.00  0.00           H  
CONECT    1    2   16   17
CONECT    2    3    3   15
CONECT    3    4   18
CONECT    4    5    5   19
CONECT    5    6   14
CONECT    6    7    7    8
CONECT    8    9   20
CONECT    9   10   21   22
CONECT   10   11   23   24
CONECT   11   12   12   13
CONECT   13   25
CONECT   14   15   15   26
CONECT   15   27
END
Download

SMILES for HMDB0060757 (4-Aminobenzoyl-(beta)-alanine)

NC1=CC=C(C=C1)C(=O)NCCC(O)=O
Download

INCHI for HMDB0060757 (4-Aminobenzoyl-(beta)-alanine)

InChI=1S/C10H12N2O3/c11-8-3-1-7(2-4-8)10(15)12-6-5-9(13)14/h1-4H,5-6,11H2,(H,12,15)(H,13,14)
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
4-Aminobenzoyl-(b)-alanineGenerator
4-Aminobenzoyl-(β)-alanineGenerator
4-Aminobenzoyl-beta-alanineHMDB
4-Aminobenzoyl-alanineHMDB
N-(4-Aminobenzoyl)-b-alanineGenerator
N-(4-Aminobenzoyl)-β-alanineGenerator
Chemical FormulaC10H12N2O3
Average Molecular Weight208.2139
Monoisotopic Molecular Weight208.08479226
IUPAC Name3-[(4-aminophenyl)formamido]propanoic acid
Traditional Name3-[(4-aminophenyl)formamido]propanoic acid
CAS Registry Number7377-08-4
SMILES
NC1=CC=C(C=C1)C(=O)NCCC(O)=O
InChI Identifier
InChI=1S/C10H12N2O3/c11-8-3-1-7(2-4-8)10(15)12-6-5-9(13)14/h1-4H,5-6,11H2,(H,12,15)(H,13,14)
InChI KeyVHAXWROFYVPXMZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentBeta amino acids and derivatives
Alternative Parents
Substituents
  • Beta amino acid or derivatives
  • Aminobenzamide
  • Aminobenzoic acid or derivatives
  • Benzamide
  • Benzoic acid or derivatives
  • Benzoyl
  • Aniline or substituted anilines
  • Benzenoid
  • Monocyclic benzene moiety
  • Secondary carboxylic acid amide
  • Amino acid
  • Carboxamide group
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Carbonyl group
  • Organooxygen compound
  • Amine
  • Organic oxide
  • Primary amine
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
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
Water Solubility2.2 g/LALOGPS
logP-0.33ALOGPS
logP-0.57ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)2.93ChemAxon
pKa (Strongest Basic)4.39ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area92.42 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity55.52 m³·mol⁻¹ChemAxon
Polarizability21.3 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
DarkChem[M+H]+148.82431661259
DarkChem[M-H]-146.05331661259
DeepCCS[M+H]+145.61930932474
DeepCCS[M-H]-142.82430932474
DeepCCS[M-2H]-178.80930932474
DeepCCS[M+Na]+153.7230932474
AllCCS[M+H]+146.032859911
AllCCS[M+H-H2O]+142.232859911
AllCCS[M+NH4]+149.632859911
AllCCS[M+Na]+150.632859911
AllCCS[M-H]-147.232859911
AllCCS[M+Na-2H]-147.732859911
AllCCS[M+HCOO]-148.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-Aminobenzoyl-(beta)-alanineNC1=CC=C(C=C1)C(=O)NCCC(O)=O3686.3Standard polar33892256
4-Aminobenzoyl-(beta)-alanineNC1=CC=C(C=C1)C(=O)NCCC(O)=O2391.7Standard non polar33892256
4-Aminobenzoyl-(beta)-alanineNC1=CC=C(C=C1)C(=O)NCCC(O)=O2361.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-Aminobenzoyl-(beta)-alanine,1TMS,isomer #1C[Si](C)(C)OC(=O)CCNC(=O)C1=CC=C(N)C=C12350.3Semi standard non polar33892256
4-Aminobenzoyl-(beta)-alanine,1TMS,isomer #2C[Si](C)(C)NC1=CC=C(C(=O)NCCC(=O)O)C=C12496.2Semi standard non polar33892256
4-Aminobenzoyl-(beta)-alanine,1TMS,isomer #3C[Si](C)(C)N(CCC(=O)O)C(=O)C1=CC=C(N)C=C12335.3Semi standard non polar33892256
4-Aminobenzoyl-(beta)-alanine,2TMS,isomer #1C[Si](C)(C)NC1=CC=C(C(=O)NCCC(=O)O[Si](C)(C)C)C=C12607.6Semi standard non polar33892256
4-Aminobenzoyl-(beta)-alanine,2TMS,isomer #1C[Si](C)(C)NC1=CC=C(C(=O)NCCC(=O)O[Si](C)(C)C)C=C12380.0Standard non polar33892256
4-Aminobenzoyl-(beta)-alanine,2TMS,isomer #1C[Si](C)(C)NC1=CC=C(C(=O)NCCC(=O)O[Si](C)(C)C)C=C12738.8Standard polar33892256
4-Aminobenzoyl-(beta)-alanine,2TMS,isomer #2C[Si](C)(C)OC(=O)CCN(C(=O)C1=CC=C(N)C=C1)[Si](C)(C)C2353.6Semi standard non polar33892256
4-Aminobenzoyl-(beta)-alanine,2TMS,isomer #2C[Si](C)(C)OC(=O)CCN(C(=O)C1=CC=C(N)C=C1)[Si](C)(C)C2250.6Standard non polar33892256
4-Aminobenzoyl-(beta)-alanine,2TMS,isomer #2C[Si](C)(C)OC(=O)CCN(C(=O)C1=CC=C(N)C=C1)[Si](C)(C)C3008.2Standard polar33892256
4-Aminobenzoyl-(beta)-alanine,2TMS,isomer #3C[Si](C)(C)N(C1=CC=C(C(=O)NCCC(=O)O)C=C1)[Si](C)(C)C2517.3Semi standard non polar33892256
4-Aminobenzoyl-(beta)-alanine,2TMS,isomer #3C[Si](C)(C)N(C1=CC=C(C(=O)NCCC(=O)O)C=C1)[Si](C)(C)C2414.2Standard non polar33892256
4-Aminobenzoyl-(beta)-alanine,2TMS,isomer #3C[Si](C)(C)N(C1=CC=C(C(=O)NCCC(=O)O)C=C1)[Si](C)(C)C2881.0Standard polar33892256
4-Aminobenzoyl-(beta)-alanine,2TMS,isomer #4C[Si](C)(C)NC1=CC=C(C(=O)N(CCC(=O)O)[Si](C)(C)C)C=C12550.8Semi standard non polar33892256
4-Aminobenzoyl-(beta)-alanine,2TMS,isomer #4C[Si](C)(C)NC1=CC=C(C(=O)N(CCC(=O)O)[Si](C)(C)C)C=C12418.0Standard non polar33892256
4-Aminobenzoyl-(beta)-alanine,2TMS,isomer #4C[Si](C)(C)NC1=CC=C(C(=O)N(CCC(=O)O)[Si](C)(C)C)C=C12821.5Standard polar33892256
4-Aminobenzoyl-(beta)-alanine,3TMS,isomer #1C[Si](C)(C)OC(=O)CCNC(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C12543.6Semi standard non polar33892256
4-Aminobenzoyl-(beta)-alanine,3TMS,isomer #1C[Si](C)(C)OC(=O)CCNC(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C12344.8Standard non polar33892256
4-Aminobenzoyl-(beta)-alanine,3TMS,isomer #1C[Si](C)(C)OC(=O)CCNC(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C12533.9Standard polar33892256
4-Aminobenzoyl-(beta)-alanine,3TMS,isomer #2C[Si](C)(C)NC1=CC=C(C(=O)N(CCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C12465.7Semi standard non polar33892256
4-Aminobenzoyl-(beta)-alanine,3TMS,isomer #2C[Si](C)(C)NC1=CC=C(C(=O)N(CCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C12350.7Standard non polar33892256
4-Aminobenzoyl-(beta)-alanine,3TMS,isomer #2C[Si](C)(C)NC1=CC=C(C(=O)N(CCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C12553.3Standard polar33892256
4-Aminobenzoyl-(beta)-alanine,3TMS,isomer #3C[Si](C)(C)N(CCC(=O)O)C(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C12479.0Semi standard non polar33892256
4-Aminobenzoyl-(beta)-alanine,3TMS,isomer #3C[Si](C)(C)N(CCC(=O)O)C(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C12429.1Standard non polar33892256
4-Aminobenzoyl-(beta)-alanine,3TMS,isomer #3C[Si](C)(C)N(CCC(=O)O)C(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C12623.6Standard polar33892256
4-Aminobenzoyl-(beta)-alanine,4TMS,isomer #1C[Si](C)(C)OC(=O)CCN(C(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C2426.3Semi standard non polar33892256
4-Aminobenzoyl-(beta)-alanine,4TMS,isomer #1C[Si](C)(C)OC(=O)CCN(C(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C2353.1Standard non polar33892256
4-Aminobenzoyl-(beta)-alanine,4TMS,isomer #1C[Si](C)(C)OC(=O)CCN(C(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C2372.9Standard polar33892256
4-Aminobenzoyl-(beta)-alanine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCNC(=O)C1=CC=C(N)C=C12609.3Semi standard non polar33892256
4-Aminobenzoyl-(beta)-alanine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=CC=C(C(=O)NCCC(=O)O)C=C12745.5Semi standard non polar33892256
4-Aminobenzoyl-(beta)-alanine,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(CCC(=O)O)C(=O)C1=CC=C(N)C=C12575.9Semi standard non polar33892256
4-Aminobenzoyl-(beta)-alanine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=C(C(=O)NCCC(=O)O[Si](C)(C)C(C)(C)C)C=C13129.4Semi standard non polar33892256
4-Aminobenzoyl-(beta)-alanine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=C(C(=O)NCCC(=O)O[Si](C)(C)C(C)(C)C)C=C12777.2Standard non polar33892256
4-Aminobenzoyl-(beta)-alanine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=C(C(=O)NCCC(=O)O[Si](C)(C)C(C)(C)C)C=C12849.4Standard polar33892256
4-Aminobenzoyl-(beta)-alanine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CCN(C(=O)C1=CC=C(N)C=C1)[Si](C)(C)C(C)(C)C2800.7Semi standard non polar33892256
4-Aminobenzoyl-(beta)-alanine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CCN(C(=O)C1=CC=C(N)C=C1)[Si](C)(C)C(C)(C)C2625.5Standard non polar33892256
4-Aminobenzoyl-(beta)-alanine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CCN(C(=O)C1=CC=C(N)C=C1)[Si](C)(C)C(C)(C)C3049.0Standard polar33892256
4-Aminobenzoyl-(beta)-alanine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C1=CC=C(C(=O)NCCC(=O)O)C=C1)[Si](C)(C)C(C)(C)C3032.7Semi standard non polar33892256
4-Aminobenzoyl-(beta)-alanine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C1=CC=C(C(=O)NCCC(=O)O)C=C1)[Si](C)(C)C(C)(C)C2778.2Standard non polar33892256
4-Aminobenzoyl-(beta)-alanine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C1=CC=C(C(=O)NCCC(=O)O)C=C1)[Si](C)(C)C(C)(C)C2920.8Standard polar33892256
4-Aminobenzoyl-(beta)-alanine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC1=CC=C(C(=O)N(CCC(=O)O)[Si](C)(C)C(C)(C)C)C=C13042.5Semi standard non polar33892256
4-Aminobenzoyl-(beta)-alanine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC1=CC=C(C(=O)N(CCC(=O)O)[Si](C)(C)C(C)(C)C)C=C12741.9Standard non polar33892256
4-Aminobenzoyl-(beta)-alanine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC1=CC=C(C(=O)N(CCC(=O)O)[Si](C)(C)C(C)(C)C)C=C12936.3Standard polar33892256
4-Aminobenzoyl-(beta)-alanine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCNC(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C13285.6Semi standard non polar33892256
4-Aminobenzoyl-(beta)-alanine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCNC(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C12943.4Standard non polar33892256
4-Aminobenzoyl-(beta)-alanine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCNC(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C12792.1Standard polar33892256
4-Aminobenzoyl-(beta)-alanine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=CC=C(C(=O)N(CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C13214.4Semi standard non polar33892256
4-Aminobenzoyl-(beta)-alanine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=CC=C(C(=O)N(CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C12894.7Standard non polar33892256
4-Aminobenzoyl-(beta)-alanine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=CC=C(C(=O)N(CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C12856.2Standard polar33892256
4-Aminobenzoyl-(beta)-alanine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(CCC(=O)O)C(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C13194.7Semi standard non polar33892256
4-Aminobenzoyl-(beta)-alanine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(CCC(=O)O)C(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C12962.5Standard non polar33892256
4-Aminobenzoyl-(beta)-alanine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(CCC(=O)O)C(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C12867.9Standard polar33892256
4-Aminobenzoyl-(beta)-alanine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCN(C(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C3370.3Semi standard non polar33892256
4-Aminobenzoyl-(beta)-alanine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCN(C(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C3102.8Standard non polar33892256
4-Aminobenzoyl-(beta)-alanine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCN(C(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C2770.8Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Aminobenzoyl-(beta)-alanine GC-MS (Non-derivatized) - 70eV, Positivesplash10-00dl-6900000000-91dca0a13dcf6f531ecf2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Aminobenzoyl-(beta)-alanine GC-MS (1 TMS) - 70eV, Positivesplash10-00di-4910000000-9ba655032a7b4885b70e2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Aminobenzoyl-(beta)-alanine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Aminobenzoyl-(beta)-alanine 10V, Positive-QTOFsplash10-05fu-1930000000-b5a5e0f2535945d3c84a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Aminobenzoyl-(beta)-alanine 20V, Positive-QTOFsplash10-00di-3900000000-eb8d91a7cafd0b7ae84f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Aminobenzoyl-(beta)-alanine 40V, Positive-QTOFsplash10-00fu-9200000000-b0957ce2a1d530aae5c02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Aminobenzoyl-(beta)-alanine 10V, Negative-QTOFsplash10-0a4i-1390000000-a85d84a6348385d417782016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Aminobenzoyl-(beta)-alanine 20V, Negative-QTOFsplash10-0btl-4940000000-f5d680eec6e8dde8c36d2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Aminobenzoyl-(beta)-alanine 40V, Negative-QTOFsplash10-0006-9200000000-45921cac11208c50b24b2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Aminobenzoyl-(beta)-alanine 10V, Negative-QTOFsplash10-052r-1970000000-82306bb8d902eeb9ddb92021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Aminobenzoyl-(beta)-alanine 20V, Negative-QTOFsplash10-000f-9810000000-da654d084d8ab76c58332021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Aminobenzoyl-(beta)-alanine 40V, Negative-QTOFsplash10-0006-9000000000-63ebd1e8fa1cf663b3da2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Aminobenzoyl-(beta)-alanine 10V, Positive-QTOFsplash10-00di-0920000000-b8dc4753bf3c159447242021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Aminobenzoyl-(beta)-alanine 20V, Positive-QTOFsplash10-00di-7900000000-1e3c65f9203aac9c798c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Aminobenzoyl-(beta)-alanine 40V, Positive-QTOFsplash10-006x-9400000000-24e7f51e5942cc777d7c2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen Locations
  • Blood
  • Urine
Tissue Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound719629
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