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Showing metabocard for 4-Anilino-4-oxobutanoic acid (HMDB0060758)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-07-04 18:57:43 UTC
Update Date2019-07-23 07:15:01 UTC
HMDB IDHMDB0060758
Secondary Accession Numbers
  • HMDB60758
Metabolite Identification
Common Name4-Anilino-4-oxobutanoic acid
Description4-Anilino-4-oxobutanoic acid is a metabolite of vorinostat. Vorinostat or suberoylanilide hydroxamic acid (SAHA) is a member of a larger class of compounds that inhibit histone deacetylases (HDAC). Histone deacetylase inhibitors (HDI) have a broad spectrum of epigenetic activities. Vorinostat is marketed under the name Zolinza for the treatment of cutaneous T cell lymphoma (CTCL) when the disease persists, gets worse, or comes back during or after treatment with other medicines. (Wikipedia)
Structure
Data?1563866101
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0060758 (4-Anilino-4-oxobutanoic acid)


  Mrv0541 07041311572D          

 14 14  0  0  0  0            999 V2000
    0.7145   -0.4125    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
    0.0000    0.0000    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    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    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    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
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  1  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  4  0  0  0
 11  9  2  0  0  0  0
 12  9  1  0  0  0  0
 13 10  2  0  0  0  0
 14 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0060758 (4-Anilino-4-oxobutanoic acid)

HMDB0060758
     RDKit          3D
4-Anilino-4-oxobutanoic acid
 25 25  0  0  0  0  0  0  0  0999 V2000
    2.1445    0.5063   -1.4191 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1099    0.3419   -0.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1754    1.2219   -0.6523 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1306   -0.7798    0.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060   -1.6577    0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6558   -0.9244    0.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4824   -0.3177    1.7063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2432   -0.8577   -0.3995 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4870   -0.1962   -0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5347    1.1782   -0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7252    1.8673   -0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9327    1.2008   -0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8961   -0.1728   -0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7018   -0.8519   -0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5224    1.5559    0.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3178   -0.4208    1.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9993   -1.4345    0.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9178   -2.1163   -0.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0448   -2.4626    0.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8007    0.6087    1.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5760    1.6972   -0.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7416    2.9381    0.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8711    1.7329    0.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8419   -0.7193   -0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6562   -1.9377   -0.3803 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
  6  8  2  3
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  7 20  1  0
 10 21  1  0
 11 22  1  0
 12 23  1  0
 13 24  1  0
 14 25  1  0
M  END
Download

3D SDF for HMDB0060758 (4-Anilino-4-oxobutanoic acid)


  Mrv0541 07041311572D          

 14 14  0  0  0  0            999 V2000
    0.7145   -0.4125    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
    0.0000    0.0000    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    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    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    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
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  1  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  4  0  0  0
 11  9  2  0  0  0  0
 12  9  1  0  0  0  0
 13 10  2  0  0  0  0
 14 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060758

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CCC(O)=NC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H11NO3/c12-9(6-7-10(13)14)11-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14)

> <INCHI_KEY>
KTFGFGGLCMGYTP-UHFFFAOYSA-N

> <FORMULA>
C10H11NO3

> <MOLECULAR_WEIGHT>
193.1992

> <EXACT_MASS>
193.073893223

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
19.711161699883213

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(phenyl-C-hydroxycarbonimidoyl)propanoic acid

> <ALOGPS_LOGP>
0.95

> <JCHEM_LOGP>
1.7632756006666668

> <ALOGPS_LOGS>
-2.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.154001900396878

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.082568799566876

> <JCHEM_PKA_STRONGEST_BASIC>
1.440079015797459

> <JCHEM_POLAR_SURFACE_AREA>
69.89

> <JCHEM_REFRACTIVITY>
52.5694

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(phenyl-C-hydroxycarbonimidoyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0060758 (4-Anilino-4-oxobutanoic acid)

HMDB0060758
     RDKit          3D
4-Anilino-4-oxobutanoic acid
 25 25  0  0  0  0  0  0  0  0999 V2000
    2.1445    0.5063   -1.4191 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1099    0.3419   -0.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1754    1.2219   -0.6523 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1306   -0.7798    0.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060   -1.6577    0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6558   -0.9244    0.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4824   -0.3177    1.7063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2432   -0.8577   -0.3995 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4870   -0.1962   -0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5347    1.1782   -0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7252    1.8673   -0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9327    1.2008   -0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8961   -0.1728   -0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7018   -0.8519   -0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5224    1.5559    0.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3178   -0.4208    1.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9993   -1.4345    0.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9178   -2.1163   -0.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0448   -2.4626    0.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8007    0.6087    1.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5760    1.6972   -0.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7416    2.9381    0.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8711    1.7329    0.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8419   -0.7193   -0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6562   -1.9377   -0.3803 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
  6  8  2  3
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  7 20  1  0
 10 21  1  0
 11 22  1  0
 12 23  1  0
 13 24  1  0
 14 25  1  0
M  END
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PDB for HMDB0060758 (4-Anilino-4-oxobutanoic acid)

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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   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       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -2.667   9.240   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.000   9.240   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    8                                                       
CONECT    5    3    8                                                       
CONECT    6    7    9                                                       
CONECT    7    6   10                                                       
CONECT    8    4    5   11                                                  
CONECT    9    6   11   12                                                  
CONECT   10    7   13   14                                                  
CONECT   11    8    9                                                       
CONECT   12    9                                                            
CONECT   13   10                                                            
CONECT   14   10                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
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3D PDB for HMDB0060758 (4-Anilino-4-oxobutanoic acid)

COMPND    HMDB0060758
HETATM    1  O1  UNL     1       2.145   0.506  -1.419  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.110   0.342  -0.640  1.00  0.00           C  
HETATM    3  O2  UNL     1       4.175   1.222  -0.652  1.00  0.00           O  
HETATM    4  C2  UNL     1       3.131  -0.780   0.296  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.906  -1.658   0.201  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.656  -0.924   0.481  1.00  0.00           C  
HETATM    7  O3  UNL     1       0.482  -0.318   1.706  1.00  0.00           O  
HETATM    8  N1  UNL     1      -0.243  -0.858  -0.400  1.00  0.00           N  
HETATM    9  C5  UNL     1      -1.487  -0.196  -0.280  1.00  0.00           C  
HETATM   10  C6  UNL     1      -1.535   1.178  -0.155  1.00  0.00           C  
HETATM   11  C7  UNL     1      -2.725   1.867  -0.036  1.00  0.00           C  
HETATM   12  C8  UNL     1      -3.933   1.201  -0.038  1.00  0.00           C  
HETATM   13  C9  UNL     1      -3.896  -0.173  -0.163  1.00  0.00           C  
HETATM   14  C10 UNL     1      -2.702  -0.852  -0.281  1.00  0.00           C  
HETATM   15  H1  UNL     1       4.522   1.556   0.239  1.00  0.00           H  
HETATM   16  H2  UNL     1       3.318  -0.421   1.327  1.00  0.00           H  
HETATM   17  H3  UNL     1       3.999  -1.435   0.010  1.00  0.00           H  
HETATM   18  H4  UNL     1       1.918  -2.116  -0.806  1.00  0.00           H  
HETATM   19  H5  UNL     1       2.045  -2.463   0.974  1.00  0.00           H  
HETATM   20  H6  UNL     1       0.801   0.609   1.949  1.00  0.00           H  
HETATM   21  H7  UNL     1      -0.576   1.697  -0.155  1.00  0.00           H  
HETATM   22  H8  UNL     1      -2.742   2.938   0.061  1.00  0.00           H  
HETATM   23  H9  UNL     1      -4.871   1.733   0.055  1.00  0.00           H  
HETATM   24  H10 UNL     1      -4.842  -0.719  -0.166  1.00  0.00           H  
HETATM   25  H11 UNL     1      -2.656  -1.938  -0.380  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   15
CONECT    4    5   16   17
CONECT    5    6   18   19
CONECT    6    7    8    8
CONECT    7   20
CONECT    8    9
CONECT    9   10   10   14
CONECT   10   11   21
CONECT   11   12   12   22
CONECT   12   13   23
CONECT   13   14   14   24
CONECT   14   25
END
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SMILES for HMDB0060758 (4-Anilino-4-oxobutanoic acid)

OC(=O)CCC(O)=NC1=CC=CC=C1
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INCHI for HMDB0060758 (4-Anilino-4-oxobutanoic acid)

InChI=1S/C10H11NO3/c12-9(6-7-10(13)14)11-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4-Anilino-4-oxobutanoateGenerator
N-Phenyl-succinamic acidHMDB
N-Phenyl-succinamateHMDB
SuccinanilateHMDB
Chemical FormulaC10H11NO3
Average Molecular Weight193.1992
Monoisotopic Molecular Weight193.073893223
IUPAC Name3-(phenyl-C-hydroxycarbonimidoyl)propanoic acid
Traditional Name3-(phenyl-C-hydroxycarbonimidoyl)propanoic acid
CAS Registry NumberNot Available
SMILES
OC(=O)CCC(O)=NC1=CC=CC=C1
InChI Identifier
InChI=1S/C10H11NO3/c12-9(6-7-10(13)14)11-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14)
InChI KeyKTFGFGGLCMGYTP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassAnilides
Direct ParentAnilides
Alternative Parents
Substituents
  • Anilide
  • N-arylamide
  • Fatty amide
  • Fatty acyl
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • 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 Solubility0.38 g/LALOGPS
logP0.95ALOGPS
logP1.76ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)4.08ChemAxon
pKa (Strongest Basic)1.44ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area69.89 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity52.57 m³·mol⁻¹ChemAxon
Polarizability19.71 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+144.52231661259
DarkChem[M-H]-138.80231661259
DeepCCS[M+H]+138.72830932474
DeepCCS[M-H]-136.16330932474
DeepCCS[M-2H]-171.87230932474
DeepCCS[M+Na]+147.06630932474
AllCCS[M+H]+142.332859911
AllCCS[M+H-H2O]+138.332859911
AllCCS[M+NH4]+145.932859911
AllCCS[M+Na]+147.032859911
AllCCS[M-H]-142.732859911
AllCCS[M+Na-2H]-143.432859911
AllCCS[M+HCOO]-144.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-Anilino-4-oxobutanoic acidOC(=O)CCC(O)=NC1=CC=CC=C13202.8Standard polar33892256
4-Anilino-4-oxobutanoic acidOC(=O)CCC(O)=NC1=CC=CC=C11866.1Standard non polar33892256
4-Anilino-4-oxobutanoic acidOC(=O)CCC(O)=NC1=CC=CC=C11866.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-Anilino-4-oxobutanoic acid,1TMS,isomer #1C[Si](C)(C)OC(=O)CCC(O)=NC1=CC=CC=C11832.4Semi standard non polar33892256
4-Anilino-4-oxobutanoic acid,1TMS,isomer #2C[Si](C)(C)OC(CCC(=O)O)=NC1=CC=CC=C11829.7Semi standard non polar33892256
4-Anilino-4-oxobutanoic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)CCC(=NC1=CC=CC=C1)O[Si](C)(C)C1805.4Semi standard non polar33892256
4-Anilino-4-oxobutanoic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCC(O)=NC1=CC=CC=C12056.6Semi standard non polar33892256
4-Anilino-4-oxobutanoic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(CCC(=O)O)=NC1=CC=CC=C12087.3Semi standard non polar33892256
4-Anilino-4-oxobutanoic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCC(=NC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C2240.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Anilino-4-oxobutanoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9400000000-dc60561b43fde73da6542017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Anilino-4-oxobutanoic acid GC-MS (2 TMS) - 70eV, Positivesplash10-00di-9281000000-389b5541408e7188a27f2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Anilino-4-oxobutanoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Anilino-4-oxobutanoic acid 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-Anilino-4-oxobutanoic acid 10V, Positive-QTOFsplash10-004l-0900000000-0c24d8141e0787031e022017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Anilino-4-oxobutanoic acid 20V, Positive-QTOFsplash10-057m-4900000000-5f8fa50ff89d19c061202017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Anilino-4-oxobutanoic acid 40V, Positive-QTOFsplash10-056r-9100000000-7e3c14dfb0575d78d0e62017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Anilino-4-oxobutanoic acid 10V, Negative-QTOFsplash10-0006-0900000000-d7633988c66a13e033132017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Anilino-4-oxobutanoic acid 20V, Negative-QTOFsplash10-006x-3900000000-a528a90540c9eb07e3172017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Anilino-4-oxobutanoic acid 40V, Negative-QTOFsplash10-0006-9100000000-5b78160315113b6830fb2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Anilino-4-oxobutanoic acid 10V, Positive-QTOFsplash10-002f-0900000000-d53e2a594f17ddf768212021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Anilino-4-oxobutanoic acid 20V, Positive-QTOFsplash10-0563-4900000000-da726e70667cda502a832021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Anilino-4-oxobutanoic acid 40V, Positive-QTOFsplash10-00mo-9100000000-5b8753c5c5154bcfba162021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Anilino-4-oxobutanoic acid 10V, Negative-QTOFsplash10-0006-9400000000-b70cf9c786853686021c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Anilino-4-oxobutanoic acid 20V, Negative-QTOFsplash10-05mo-9300000000-0fc3cf7e5f025a34f1052021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Anilino-4-oxobutanoic acid 40V, Negative-QTOFsplash10-0006-9000000000-9dc43c5825c21ffa1f982021-10-12Wishart 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 Compound7598
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