Np mrd loader

Showing NP-Card for 4-(2'-carboxyphenyl)-4-oxobutyryl-CoA (NP0334332)

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Record Information
Version2.0
Created at2024-09-09 23:12:13 UTC
Updated at2024-09-09 23:12:13 UTC
NP-MRD IDNP0334332
Secondary Accession NumbersNone
Natural Product Identification
Common Name4-(2'-carboxyphenyl)-4-oxobutyryl-CoA
Description4-(2'-Carboxyphenyl)-4-oxobutyryl-coa, also known as 2-succinylbenzoyl-coa or 2-(3'-carboxypropionyl)benzoyl-coa, is a member of the class of compounds known as acyl coas. Acyl coas are organic compounds containing a coenzyme A substructure linked to an acyl chain. 4-(2'-Carboxyphenyl)-4-oxobutyryl-coa is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa). 4-(2'-Carboxyphenyl)-4-oxobutyryl-coa can be found in a number of food items such as spinach, lettuce, date, and chervil, which makes 4-(2'-carboxyphenyl)-4-oxobutyryl-coa a potential biomarker for the consumption of these food products.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0334332 (4-(2'-carboxyphenyl)-4-oxobutyryl-CoA)


  Mrv2104 05252301442D          

 63 66  0  0  0  0            999 V2000
   10.2422    0.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4172   -0.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9757   -0.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.2613   -1.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1178   -0.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6876    0.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5753    0.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  5  41  -1  45  -1  47  -1  48  -1  49  -1
M  END
Download

3D MOL for NP0334332 (4-(2'-carboxyphenyl)-4-oxobutyryl-CoA)

Download
3D SDF for NP0334332 (4-(2'-carboxyphenyl)-4-oxobutyryl-CoA)

  Mrv2104 05252301442D          

 63 66  0  0  0  0            999 V2000
   10.2422    0.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4172   -0.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9757   -0.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6876    0.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  6  1  0  0  0  0
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  6 18  2  0  0  0  0
  7  8  1  0  0  0  0
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M  CHG  5  41  -1  45  -1  47  -1  48  -1  49  -1
M  END
> <DATABASE_ID>
NP0334332

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)(COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP([O-])([O-])=O)N1C=NC2=C(N)N=CN=C12)C(O)C(\[O-])=N\CC\C([O-])=N\CCSC(=O)CCC(=O)C1=CC=CC=C1C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1/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-5

> <INCHI_KEY>
KVAQAPQXOXTRAE-UHFFFAOYNA-I

> <FORMULA>
C32H39N7O20P3S

> <MOLECULAR_WEIGHT>
966.68

> <EXACT_MASS>
966.121086751

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
87.54097819716006

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
-5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[4-({2-[(Z)-{3-[(Z)-[4-({[({[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-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_LOGP>
-3.0104425141886146

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.889240447785467

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8194205922087765

> <JCHEM_PKA_STRONGEST_BASIC>
3.957107771270511

> <JCHEM_POLAR_SURFACE_AREA>
439.13000000000005

> <JCHEM_REFRACTIVITY>
244.91230000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-[4-({2-[(Z)-{3-[(Z)-{4-[({[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-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

$$$$

Download
3D-SDF for NP0334332 (4-(2'-carboxyphenyl)-4-oxobutyryl-CoA)
Download
PDB for NP0334332 (4-(2'-carboxyphenyl)-4-oxobutyryl-CoA)
HEADER    PROTEIN                                 25-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAY-23         0                                  
HETATM    1  C   UNK     0      19.119   1.614   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.579  -1.053   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      41.021  -0.490   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      41.021  -2.030   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      39.688   0.280   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      39.688  -2.800   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      35.687  -0.490   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      34.353   0.280   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      25.017  -0.490   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      23.684   0.280   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      29.018   0.280   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      30.352  -0.490   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.013   1.050   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.015   1.050   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.595  -3.658   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.940   1.257   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      38.354  -0.490   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      38.354  -2.030   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      37.020   0.280   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.679   0.280   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      26.351   0.280   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      33.019  -0.490   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.273  -0.595   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.012  -1.572   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.518  -1.251   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      19.682  -0.490   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.027  -1.500   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.680  -1.221   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      21.016   0.280   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.242  -0.238   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      37.020  -2.800   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      18.349   0.280   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      -1.380  -0.874   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0      27.685  -0.490   0.000  0.00  0.00           N+0
HETATM   35  N   UNK     0      22.350  -0.490   0.000  0.00  0.00           N+0
HETATM   36  N   UNK     0       0.188  -3.032   0.000  0.00  0.00           N+0
HETATM   37  N   UNK     0       2.841  -2.753   0.000  0.00  0.00           N+0
HETATM   38  N   UNK     0       1.434   0.937   0.000  0.00  0.00           N+0
HETATM   39  N   UNK     0       3.710  -0.077   0.000  0.00  0.00           N+0
HETATM   40  O   UNK     0      37.020   1.820   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      26.351   1.820   0.000  0.00  0.00           O-1
HETATM   42  O   UNK     0      33.019  -2.030   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       5.386  -2.978   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      19.682  -2.030   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      21.016   1.820   0.000  0.00  0.00           O-1
HETATM   46  O   UNK     0      35.687  -2.030   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      37.020  -4.340   0.000  0.00  0.00           O-1
HETATM   48  O   UNK     0       6.836  -3.468   0.000  0.00  0.00           O-1
HETATM   49  O   UNK     0       9.849  -4.108   0.000  0.00  0.00           O-1
HETATM   50  O   UNK     0       8.022  -5.295   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      10.910   2.384   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      12.450  -0.283   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      15.118   2.384   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      13.578  -0.283   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      10.347   0.280   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      15.681   0.280   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       6.273   0.907   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       8.663  -2.282   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      13.014   1.820   0.000  0.00  0.00           O+0
HETATM   60  P   UNK     0       8.343  -3.788   0.000  0.00  0.00           P+0
HETATM   61  P   UNK     0      11.680   1.050   0.000  0.00  0.00           P+0
HETATM   62  P   UNK     0      14.348   1.050   0.000  0.00  0.00           P+0
HETATM   63  S   UNK     0      31.686   0.280   0.000  0.00  0.00           S+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                                                  
CONECT   21    9   34   41                                                  
CONECT   22    8   42   63                                                  
CONECT   23   27   28   38                                                  
CONECT   24   25   30   43                                                  
CONECT   25   20   24   58                                                  
CONECT   26   29   32   44                                                  
CONECT   27   23   33   36                                                  
CONECT   28   23   37   39                                                  
CONECT   29   26   35   45                                                  
CONECT   30   24   39   57                                                  
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                                                       
MASTER        0    0    0    0    0    0    0    0   63    0  132    0
END

Download
3D PDB for NP0334332 (4-(2'-carboxyphenyl)-4-oxobutyryl-CoA)
Download
SMILES for NP0334332 (4-(2'-carboxyphenyl)-4-oxobutyryl-CoA)
CC(C)(COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP([O-])([O-])=O)N1C=NC2=C(N)N=CN=C12)C(O)C(\[O-])=N\CC\C([O-])=N\CCSC(=O)CCC(=O)C1=CC=CC=C1C([O-])=O
Download
INCHI for NP0334332 (4-(2'-carboxyphenyl)-4-oxobutyryl-CoA)
InChI=1/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-5
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC32H39N7O20P3S
Average Mass966.6800 Da
Monoisotopic Mass966.12109 Da
IUPAC Name2-[4-({2-[(Z)-{3-[(Z)-[4-({[({[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-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 Name2-[4-({2-[(Z)-{3-[(Z)-{4-[({[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-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 NumberNot Available
SMILES
CC(C)(COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP([O-])([O-])=O)N1C=NC2=C(N)N=CN=C12)C(O)C(\[O-])=N\CC\C([O-])=N\CCSC(=O)CCC(=O)C1=CC=CC=C1C([O-])=O
InChI Identifier
InChI=1/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-5
InChI KeyKVAQAPQXOXTRAE-UHFFFAOYNA-I
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound 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.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acyl thioesters  
Direct ParentAcyl CoAs  
Alternative Parents
Substituents
  • Coenzyme a or derivatives
    • 

  • Purine ribonucleoside 3',5'-bisphosphate
    • 

  • Purine ribonucleoside bisphosphate
    • 

  • Purine ribonucleoside diphosphate
    • 

  • Pentose phosphate
    • 

  • Pentose-5-phosphate
    • 

  • Ribonucleoside 3'-phosphate
    • 

  • Alkyl-phenylketone
    • 

  • N-glycosyl compound
    • 

  • Glycosyl compound
    • 

  • Butyrophenone
    • 

  • Beta amino acid or derivatives
    • 

  • Monosaccharide phosphate
    • 

  • Organic pyrophosphate
    • 

  • 6-aminopurine
    • 

  • Imidazopyrimidine
    • 

  • Phenylketone
    • 

  • Benzoic acid
    • 

  • Purine
    • 

  • Benzoic acid or derivatives
    • 

  • Aryl alkyl ketone
    • 

  • Aryl ketone
    • 

  • Benzoyl
    • 

  • Aminopyrimidine
    • 

  • Monocyclic benzene moiety
    • 

  • Alkyl phosphate
    • 

  • Monosaccharide
    • 

  • N-acyl-amine
    • 

  • N-substituted imidazole
    • 

  • Organic phosphoric acid derivative
    • 

  • Imidolactam
    • 

  • Fatty amide
    • 

  • Phosphoric acid ester
    • 

  • Benzenoid
    • 

  • Pyrimidine
    • 

  • Heteroaromatic compound
    • 

  • Imidazole
    • 

  • Tetrahydrofuran
    • 

  • Azole
    • 

  • Carbothioic s-ester
    • 

  • Carboxamide group
    • 

  • Amino acid or derivatives
    • 

  • Amino acid
    • 

  • Ketone
    • 

  • Thiocarboxylic acid ester
    • 

  • Secondary alcohol
    • 

  • Secondary carboxylic acid amide
    • 

  • Oxacycle
    • 

  • Azacycle
    • 

  • Organoheterocyclic compound
    • 

  • Sulfenyl compound
    • 

  • Thiocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Carboxylic acid
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carbonyl group
    • 

  • Primary amine
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Amine
    • 

  • Organic oxide
    • 

  • Alcohol
    • 

  • Organic nitrogen compound
    • 

  • Organosulfur compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic anion
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-3ChemAxon
pKa (Strongest Acidic)0.82ChemAxon
pKa (Strongest Basic)3.96ChemAxon
Physiological Charge-5ChemAxon
Hydrogen Acceptor Count22ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area439.13 ŲChemAxon
Rotatable Bond Count25ChemAxon
Refractivity244.91 m³·mol⁻¹ChemAxon
Polarizability87.54 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB 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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available