MiMeDB: Showing metabocard for 4-(2-Carboxyphenyl)-4-oxobutanoyl-CoA (MMDBc0031778)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 01:48:57 UTC

Update Date

2022-08-31 18:24:41 UTC

Metabolite ID

MMDBc0031778

Metabolite Identification

Common Name

4-(2-Carboxyphenyl)-4-oxobutanoyl-CoA

Description

4-(2-Carboxyphenyl)-4-oxobutanoyl-CoA is an intermediate in vitamin K biosynthesis. It is a substrate for the enzyme 1,4-dihydroxy-2-naphthoyl-CoA synthase which catalyzes the reaction 4-(2-carboxyphenyl)-4-oxobutanoyl-CoA = 1,4-dihydroxy-2-naphthoyl-CoA + H(2)O

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 10101211192D          

 68 71  0  0  0  0            999 V2000
   -8.4912   12.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8412   12.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0508   11.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7653   12.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3364   12.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7653   13.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9074   13.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1930   13.5734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8083   13.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5228   13.5734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6649   13.5734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6662   11.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0508   14.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6662   12.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3794   13.1609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2373   13.1609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.6503    7.1946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9518   14.3984    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3364   14.8109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7653   14.8109    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 17  5  2  0  0  0  0
 18  6  2  0  0  0  0
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 21  9  1  0  0  0  0
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 61 52  2  0  0  0  0
 61 55  1  0  0  0  0
 61 59  1  0  0  0  0
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 63 12  1  0  0  0  0
 63 22  1  0  0  0  0
 20 64  1  6  0  0  0
 24 65  1  1  0  0  0
 25 66  1  1  0  0  0
 26 67  1  6  0  0  0
 30 68  1  6  0  0  0
M  CHG  4  41  -1  45  -1  47  -1  48  -1
M  END


  Mrv0541 10101211192D          

 68 71  0  0  0  0            999 V2000
   -8.4912   12.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8412   12.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0508   11.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7653   12.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3364   12.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6662   12.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.6827    8.3215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5557   10.2734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 17  5  2  0  0  0  0
 18  6  2  0  0  0  0
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 21  9  1  0  0  0  0
 22  8  1  0  0  0  0
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 24 65  1  1  0  0  0
 25 66  1  1  0  0  0
 26 67  1  6  0  0  0
 30 68  1  6  0  0  0
M  CHG  4  41  -1  45  -1  47  -1  48  -1
M  END
> <DATABASE_ID>
MMDBc0031778

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@](O)(C([O-])=NCCC([O-])=NCCSC(=O)CCC(=O)C1=CC=CC=C1C([O-])=O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP(O)([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H44N7O20P3S/c1-32(2,26(44)29(45)35-10-9-21(41)34-11-12-63-22(42)8-7-19(40)17-5-3-4-6-18(17)31(46)47)14-56-62(53,54)59-61(51,52)55-13-20-25(58-60(48,49)50)24(43)30(57-20)39-16-38-23-27(33)36-15-37-28(23)39/h3-6,15-16,20,24-26,30,43-44H,7-14H2,1-2H3,(H,34,41)(H,35,45)(H,46,47)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/p-4/t20-,24-,25-,26+,30-/m1/s1

> <INCHI_KEY>
KVAQAPQXOXTRAE-HSJNEKGZSA-J

> <FORMULA>
C32H40N7O20P3S

> <MOLECULAR_WEIGHT>
967.681

> <EXACT_MASS>
967.126166981

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
86.269657143318

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
-4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[4-({2-[(3-{[(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-(hydrogen phosphonatooxy)-4-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-1-oxidobutylidene]amino}-1-oxidopropylidene)amino]ethyl}sulfanyl)-4-oxobutanoyl]benzoate

> <ALOGPS_LOGP>
0.71

> <JCHEM_LOGP>
-3.0514943614641985

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8828299964228963

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8205036775668004

> <JCHEM_PKA_STRONGEST_BASIC>
4.852313557867675

> <JCHEM_POLAR_SURFACE_AREA>
436.30000000000007

> <JCHEM_REFRACTIVITY>
246.03400000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.67e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[4-({2-[(3-{[(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-(hydrogen phosphonatooxy)-4-hydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-1-oxidobutylidene]amino}-1-oxidopropylidene)amino]ethyl}sulfanyl)-4-oxobutanoyl]benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-OCT-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-OCT-12         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   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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   35  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   36  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   37  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   38  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   39  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   40  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
HETATM   42  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
HETATM   46  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
HETATM   48  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
HETATM   49  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   60  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   61  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   62  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   63  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
HETATM   64  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1   32                                                            
CONECT    2   32                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3   17                                                       
CONECT    6    4   18                                                       
CONECT    7    8   19                                                       
CONECT    8    7   22                                                       
CONECT    9   10   21                                                       
CONECT   10    9   35                                                       
CONECT   11   12   34                                                       
CONECT   12   11   63                                                       
CONECT   13   20   55                                                       
CONECT   14   32   56                                                       
CONECT   15   36   37                                                       
CONECT   16   38   39                                                       
CONECT   17    5   18   19                                                  
CONECT   18    6   17   31                                                  
CONECT   19    7   17   40                                                  
CONECT   20   13   25   57   64                                             
CONECT   21    9   34   41                                                  
CONECT   22    8   42   63                                                  
CONECT   23   27   28   38                                                  
CONECT   24   25   30   43   65                                             
CONECT   25   20   24   58   66                                             
CONECT   26   29   32   44   67                                             
CONECT   27   23   33   36                                                  
CONECT   28   23   37   39                                                  
CONECT   29   26   35   45                                                  
CONECT   30   24   39   57   68                                             
CONECT   31   18   46   47                                                  
CONECT   32    1    2   14   26                                             
CONECT   33   27                                                            
CONECT   34   11   21                                                       
CONECT   35   10   29                                                       
CONECT   36   15   27                                                       
CONECT   37   15   28                                                       
CONECT   38   16   23                                                       
CONECT   39   16   28   30                                                  
CONECT   40   19                                                            
CONECT   41   21                                                            
CONECT   42   22                                                            
CONECT   43   24                                                            
CONECT   44   26                                                            
CONECT   45   29                                                            
CONECT   46   31                                                            
CONECT   47   31                                                            
CONECT   48   60                                                            
CONECT   49   60                                                            
CONECT   50   60                                                            
CONECT   51   61                                                            
CONECT   52   61                                                            
CONECT   53   62                                                            
CONECT   54   62                                                            
CONECT   55   13   61                                                       
CONECT   56   14   62                                                       
CONECT   57   20   30                                                       
CONECT   58   25   60                                                       
CONECT   59   61   62                                                       
CONECT   60   48   49   50   58                                             
CONECT   61   51   52   55   59                                             
CONECT   62   53   54   56   59                                             
CONECT   63   12   22                                                       
CONECT   64   20                                                            
CONECT   65   24                                                            
CONECT   66   25                                                            
CONECT   67   26                                                            
CONECT   68   30                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  142    0
END

Synonyms

Value	Source
2-[4-({2-[(3-{[(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-(hydrogen phosphonatooxy)-4-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-1-oxidobutylidene]amino}-1-oxidopropylidene)amino]ethyl}sulfanyl)-4-oxobutanoyl]benzoic acid	Generator
2-[4-({2-[(3-{[(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-(hydrogen phosphonatooxy)-4-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-1-oxidobutylidene]amino}-1-oxidopropylidene)amino]ethyl}sulphanyl)-4-oxobutanoyl]benzoate	Generator
2-[4-({2-[(3-{[(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-(hydrogen phosphonatooxy)-4-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-1-oxidobutylidene]amino}-1-oxidopropylidene)amino]ethyl}sulphanyl)-4-oxobutanoyl]benzoic acid	Generator

Molecular Formula

C₃₂H₄₀N₇O₂₀P₃S

Average Mass

967.681

Monoisotopic Mass

967.126166981

IUPAC Name

2-[4-({2-[(3-{[(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-(hydrogen phosphonatooxy)-4-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-1-oxidobutylidene]amino}-1-oxidopropylidene)amino]ethyl}sulfanyl)-4-oxobutanoyl]benzoate

Traditional Name

2-[4-({2-[(3-{[(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-(hydrogen phosphonatooxy)-4-hydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-1-oxidobutylidene]amino}-1-oxidopropylidene)amino]ethyl}sulfanyl)-4-oxobutanoyl]benzoate

CAS Registry Number

Not Available

SMILES

[H][C@](O)(C([O-])=NCCC([O-])=NCCSC(=O)CCC(=O)C1=CC=CC=C1C([O-])=O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP(O)([O-])=O

InChI Identifier

InChI=1S/C32H44N7O20P3S/c1-32(2,26(44)29(45)35-10-9-21(41)34-11-12-63-22(42)8-7-19(40)17-5-3-4-6-18(17)31(46)47)14-56-62(53,54)59-61(51,52)55-13-20-25(58-60(48,49)50)24(43)30(57-20)39-16-38-23-27(33)36-15-37-28(23)39/h3-6,15-16,20,24-26,30,43-44H,7-14H2,1-2H3,(H,34,41)(H,35,45)(H,46,47)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/p-4/t20-,24-,25-,26+,30-/m1/s1

InChI Key

KVAQAPQXOXTRAE-HSJNEKGZSA-J

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyl coas. These are organic compounds containing a coenzyme A substructure linked to an acyl chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

Acyl CoAs

Alternative Parents

Substituents

Coenzyme a or derivatives
Purine ribonucleoside diphosphate
Purine ribonucleoside bisphosphate
Purine ribonucleoside 3',5'-bisphosphate
Ribonucleoside 3'-phosphate
Pentose-5-phosphate
Pentose phosphate
Alkyl-phenylketone
N-glycosyl compound
Glycosyl compound
Butyrophenone
Pentose monosaccharide
Organic pyrophosphate
Monosaccharide phosphate
6-aminopurine
Phenylketone
Purine
Imidazopyrimidine
Benzoic acid
Benzoic acid or derivatives
Aryl alkyl ketone
Aryl ketone
Benzoyl
Monoalkyl phosphate
Aminopyrimidine
Imidolactam
Benzenoid
Alkyl phosphate
Pyrimidine
Phosphoric acid ester
Organic phosphoric acid derivative
N-substituted imidazole
Monosaccharide
Monocyclic benzene moiety
Heteroaromatic compound
Tetrahydrofuran
Imidazole
Azole
Amino acid
Carbothioic s-ester
Thiocarboxylic acid ester
Secondary alcohol
Ketone
Amino acid or derivatives
Oxacycle
Azacycle
Organoheterocyclic compound
Sulfenyl compound
Thiocarboxylic acid or derivatives
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Alcohol
Organic anion
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	7.67 g/L	ALOGPS
logP	0.71	ALOGPS
logP	-3.1	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.85	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	436.3 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	246.03 m³·mol⁻¹	ChemAxon
Polarizability	86.27 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0159-1000000109-95d73d854e0ce5c7705c	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0159-1000100009-9c045f720ed2df454a59	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0007-9310503001-1a528254a4cf92c6d173	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-1000000009-39a9e08e711abccfcc71	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00o0-9000000006-ade38f5a68dc292e45ef	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-005a-9300000000-88c140e713198d4c6dd2	2015-09-15	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	1	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Yurtsever D. (2007). Yurtsever D. (2007). Fatty acid methyl ester profiling of Enterococcus and Esherichia coli for microbial source tracking. M.sc. Thesis. Villanova University: U.S.A. M.sc. Thesis. Villanova University: U.S.A.

Showing metabocard for 4-(2-Carboxyphenyl)-4-oxobutanoyl-CoA (MMDBc0031778)

MOL for #<Metabolite:0x00007fecdf8066e0>

3D MOL for #<Metabolite:0x00007fecdf8066e0>

3D SDF for #<Metabolite:0x00007fecdf8066e0>

3D-SDF for #<Metabolite:0x00007fecdf8066e0>

PDB for #<Metabolite:0x00007fecdf8066e0>

3D PDB for #<Metabolite:0x00007fecdf8066e0>

SMILES for #<Metabolite:0x00007fecdf8066e0>

INCHI for #<Metabolite:0x00007fecdf8066e0>

Structure for #<Metabolite:0x00007fecdf8066e0>

3D Structure for #<Metabolite:0x00007fecdf8066e0>