NP-MRD: Showing NP-Card for 3-(4-hydroxyphenyl)-3-oxo-propionyl-CoA (NP0334318)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2024-09-09 23:08:40 UTC

Updated at

2024-09-09 23:08:40 UTC

NP-MRD ID

NP0334318

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-(4-hydroxyphenyl)-3-oxo-propionyl-CoA

Description

3-(4-Hydroxyphenyl)-3-oxo-propionyl-coa is also known as P-hydroxybenzoyl-acetyl-coa. 3-(4-Hydroxyphenyl)-3-oxo-propionyl-coa is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa). 3-(4-Hydroxyphenyl)-3-oxo-propionyl-coa can be found in a number of food items such as european chestnut, radish (variety), red beetroot, and anise, which makes 3-(4-hydroxyphenyl)-3-oxo-propionyl-coa a potential biomarker for the consumption of these food products.

Structure

MOL SDF PDB SMILES InChI


  Mrv1533007131514092D          

 65 68  0  0  1  0            999 V2000
   -1.7347   14.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097   15.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3949   14.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6804   16.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1094   15.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3949   16.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2502   14.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5357   15.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3936   15.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1081   14.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2515   15.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3235   15.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0366   15.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4948   13.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8542   12.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6804   15.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1094   16.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9660   14.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0379   15.2177    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9647   15.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5370   14.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1599   12.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3436   14.9402    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7916   15.5532    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6077   14.8052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.9136   12.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0737   13.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1068   15.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9311   14.2257    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3222   15.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9998   11.3240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6791   14.8052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8213   14.8052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5810   12.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7411   13.7854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4062   12.1444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2667   13.4720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8239   16.4552    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.9660   13.9802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9647   16.0427    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.5370   13.9802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1641   15.0264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6077   13.9802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1068   16.0427    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -6.7980   16.2992    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -7.9021   17.5253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7369   17.4643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4820   14.9157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3070   16.3447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8781   14.9157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0531   16.3447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6090   15.2177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7511   15.2177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1242   14.3972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9631   16.3602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1800   16.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3500   16.9123    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8945   15.6302    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656   15.6302    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.8226   15.2177    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0811   16.0416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6393   15.7104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6201   14.7463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6077   15.6302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7550   14.1825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 16  3  2  0  0  0  0
 16  4  1  0  0  0  0
 17  5  2  0  0  0  0
 17  6  1  0  0  0  0
 18 11  1  0  0  0  0
 18 16  1  0  0  0  0
 19 12  1  1  0  0  0
 20  7  1  0  0  0  0
 21 11  1  0  0  0  0
 24 19  1  0  0  0  0
 24 23  1  0  0  0  0
 26 22  2  0  0  0  0
 27 22  1  0  0  0  0
 28 25  1  0  0  0  0
 29 23  1  0  0  0  0
 30  1  1  0  0  0  0
 30  2  1  0  0  0  0
 30 13  1  0  0  0  0
 30 25  1  0  0  0  0
 31 26  1  0  0  0  0
 32  9  1  4  0  0  0
 32 20  2  0  0  0  0
 33  8  1  4  0  0  0
 33 28  2  0  0  0  0
 34 14  2  0  0  0  0
 34 26  1  0  0  0  0
 35 14  1  0  0  0  0
 35 27  2  0  0  0  0
 36 15  2  0  0  0  0
 36 22  1  0  0  0  0
 37 15  1  0  0  0  0
 37 27  1  0  0  0  0
 29 37  1  1  0  0  0
 38 17  1  0  0  0  0
 39 18  2  0  0  0  0
 40 20  1  0  0  0  0
 41 21  2  0  0  0  0
 23 42  1  6  0  0  0
 25 43  1  1  0  0  0
 44 28  1  0  0  0  0
 52 12  1  0  0  0  0
 53 13  1  0  0  0  0
 54 19  1  0  0  0  0
 54 29  1  0  0  0  0
 24 55  1  1  0  0  0
 57 45  1  0  0  0  0
 57 46  1  0  0  0  0
 57 47  2  0  0  0  0
 57 55  1  0  0  0  0
 58 48  1  0  0  0  0
 58 49  2  0  0  0  0
 58 52  1  0  0  0  0
 58 56  1  0  0  0  0
 59 50  1  0  0  0  0
 59 51  2  0  0  0  0
 59 53  1  0  0  0  0
 59 56  1  0  0  0  0
 60 10  1  0  0  0  0
 60 21  1  0  0  0  0
 19 61  1  6  0  0  0
 23 62  1  1  0  0  0
 24 63  1  1  0  0  0
 25 64  1  1  0  0  0
 29 65  1  6  0  0  0
M  CHG  4  38  -1  40  -1  44  -1  45  -1
M  END


  Mrv1533007131514092D          

 65 68  0  0  1  0            999 V2000
   -1.7347   14.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097   15.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3949   14.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6804   16.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1094   15.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3949   16.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2502   14.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5357   15.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3936   15.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1081   14.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2515   15.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3235   15.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0366   15.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4948   13.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8542   12.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6804   15.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1094   16.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9660   14.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0379   15.2177    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9647   15.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5370   14.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1599   12.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3436   14.9402    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7916   15.5532    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6077   14.8052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.9136   12.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0737   13.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1068   15.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9311   14.2257    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3222   15.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9998   11.3240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6791   14.8052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8213   14.8052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5810   12.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7411   13.7854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4062   12.1444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2667   13.4720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8239   16.4552    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.9660   13.9802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9647   16.0427    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.5370   13.9802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1641   15.0264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6077   13.9802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1068   16.0427    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -6.7980   16.2992    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -7.9021   17.5253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7369   17.4643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4820   14.9157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3070   16.3447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8781   14.9157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0531   16.3447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6090   15.2177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7511   15.2177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1242   14.3972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9631   16.3602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1800   16.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3500   16.9123    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8945   15.6302    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656   15.6302    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.8226   15.2177    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0811   16.0416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6393   15.7104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6201   14.7463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6077   15.6302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7550   14.1825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 16  3  2  0  0  0  0
 16  4  1  0  0  0  0
 17  5  2  0  0  0  0
 17  6  1  0  0  0  0
 18 11  1  0  0  0  0
 18 16  1  0  0  0  0
 19 12  1  1  0  0  0
 20  7  1  0  0  0  0
 21 11  1  0  0  0  0
 24 19  1  0  0  0  0
 24 23  1  0  0  0  0
 26 22  2  0  0  0  0
 27 22  1  0  0  0  0
 28 25  1  0  0  0  0
 29 23  1  0  0  0  0
 30  1  1  0  0  0  0
 30  2  1  0  0  0  0
 30 13  1  0  0  0  0
 30 25  1  0  0  0  0
 31 26  1  0  0  0  0
 32  9  1  4  0  0  0
 32 20  2  0  0  0  0
 33  8  1  4  0  0  0
 33 28  2  0  0  0  0
 34 14  2  0  0  0  0
 34 26  1  0  0  0  0
 35 14  1  0  0  0  0
 35 27  2  0  0  0  0
 36 15  2  0  0  0  0
 36 22  1  0  0  0  0
 37 15  1  0  0  0  0
 37 27  1  0  0  0  0
 29 37  1  1  0  0  0
 38 17  1  0  0  0  0
 39 18  2  0  0  0  0
 40 20  1  0  0  0  0
 41 21  2  0  0  0  0
 23 42  1  6  0  0  0
 25 43  1  1  0  0  0
 44 28  1  0  0  0  0
 52 12  1  0  0  0  0
 53 13  1  0  0  0  0
 54 19  1  0  0  0  0
 54 29  1  0  0  0  0
 24 55  1  1  0  0  0
 57 45  1  0  0  0  0
 57 46  1  0  0  0  0
 57 47  2  0  0  0  0
 57 55  1  0  0  0  0
 58 48  1  0  0  0  0
 58 49  2  0  0  0  0
 58 52  1  0  0  0  0
 58 56  1  0  0  0  0
 59 50  1  0  0  0  0
 59 51  2  0  0  0  0
 59 53  1  0  0  0  0
 59 56  1  0  0  0  0
 60 10  1  0  0  0  0
 60 21  1  0  0  0  0
 19 61  1  6  0  0  0
 23 62  1  1  0  0  0
 24 63  1  1  0  0  0
 25 64  1  1  0  0  0
 29 65  1  6  0  0  0
M  CHG  4  38  -1  40  -1  44  -1  45  -1
M  END
> <DATABASE_ID>
NP0334318

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@](O)(C([O-])=NCCC([O-])=NCCSC(=O)CC(=O)C1=CC=C([O-])C=C1)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/C30H42N7O19P3S/c1-30(2,25(43)28(44)33-8-7-20(40)32-9-10-60-21(41)11-18(39)16-3-5-17(38)6-4-16)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)37-15-36-22-26(31)34-14-35-27(22)37/h3-6,14-15,19,23-25,29,38,42-43H,7-13H2,1-2H3,(H,32,40)(H,33,44)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/p-4/t19-,23-,24-,25+,29-/m1/s1

> <INCHI_KEY>
OVQOJJJXNYHOPR-FUEUKBNZSA-J

> <FORMULA>
C30H38N7O19P3S

> <MOLECULAR_WEIGHT>
925.65

> <EXACT_MASS>
925.117798519

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
81.32265246023968

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
-4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(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-N-{2-[(2-{[3-(4-oxidophenyl)-3-oxopropanoyl]sulfanyl}ethyl)carboximidato]ethyl}butanecarboximidate

> <ALOGPS_LOGP>
0.55

> <JCHEM_LOGP>
-2.9433407316535107

> <ALOGPS_LOGS>
-2.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8949825668019584

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8199532717268245

> <JCHEM_PKA_STRONGEST_BASIC>
4.859917920335588

> <JCHEM_POLAR_SURFACE_AREA>
419.2300000000001

> <JCHEM_REFRACTIVITY>
235.92270000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.48e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(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-N-{2-[(2-{[3-(4-oxidophenyl)-3-oxopropanoyl]sulfanyl}ethyl)carboximidato]ethyl}butanecarboximidate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0      -3.238  27.073   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.698  29.740   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.537  27.636   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.203  29.946   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.871  28.406   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.537  30.716   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.200  27.636   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.867  28.406   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.201  28.406   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.535  27.636   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.536  28.406   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -11.804  29.176   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.802  29.176   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -19.590  25.106   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -14.661  23.814   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.203  28.406   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.871  29.946   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.870  27.636   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -13.137  28.406   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.534  28.406   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.202  27.636   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -17.098  23.296   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -15.575  27.888   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -14.544  29.033   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.134  27.636   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -18.505  22.670   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -16.937  24.828   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.199  28.406   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -14.805  26.555   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.468  28.406   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0     -18.666  21.138   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0       6.868  27.636   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0       1.533  27.636   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0     -19.751  23.575   0.000  0.00  0.00           N+0
HETATM   35  N   UNK     0     -18.183  25.733   0.000  0.00  0.00           N+0
HETATM   36  N   UNK     0     -15.692  22.670   0.000  0.00  0.00           N+0
HETATM   37  N   UNK     0     -15.431  25.148   0.000  0.00  0.00           N+0
HETATM   38  O   UNK     0      20.205  30.716   0.000  0.00  0.00           O-1
HETATM   39  O   UNK     0      14.870  26.096   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       5.534  29.946   0.000  0.00  0.00           O-1
HETATM   41  O   UNK     0      12.202  26.096   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0     -17.106  28.049   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -1.134  26.096   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       0.199  29.946   0.000  0.00  0.00           O-1
HETATM   45  O   UNK     0     -12.690  30.425   0.000  0.00  0.00           O-1
HETATM   46  O   UNK     0     -14.751  32.714   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0     -12.576  32.600   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -8.366  27.843   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -9.906  30.510   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -7.239  27.843   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -5.699  30.510   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0     -10.470  28.406   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -5.135  28.406   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0     -13.298  26.875   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0     -14.864  30.539   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -7.803  29.946   0.000  0.00  0.00           O+0
HETATM   57  P   UNK     0     -13.720  31.570   0.000  0.00  0.00           P+0
HETATM   58  P   UNK     0      -9.136  29.176   0.000  0.00  0.00           P+0
HETATM   59  P   UNK     0      -6.469  29.176   0.000  0.00  0.00           P+0
HETATM   60  S   UNK     0      10.869  28.406   0.000  0.00  0.00           S+0
HETATM   61  H   UNK     0     -13.218  29.944   0.000  0.00  0.00           H+0
HETATM   62  H   UNK     0     -16.127  29.326   0.000  0.00  0.00           H+0
HETATM   63  H   UNK     0     -14.224  27.526   0.000  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.134  29.176   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0     -16.343  26.474   0.000  0.00  0.00           H+0
CONECT    1   30                                                            
CONECT    2   30                                                            
CONECT    3    5   16                                                       
CONECT    4    6   16                                                       
CONECT    5    3   17                                                       
CONECT    6    4   17                                                       
CONECT    7    8   20                                                       
CONECT    8    7   33                                                       
CONECT    9   10   32                                                       
CONECT   10    9   60                                                       
CONECT   11   18   21                                                       
CONECT   12   19   52                                                       
CONECT   13   30   53                                                       
CONECT   14   34   35                                                       
CONECT   15   36   37                                                       
CONECT   16    3    4   18                                                  
CONECT   17    5    6   38                                                  
CONECT   18   11   16   39                                                  
CONECT   19   12   24   54   61                                             
CONECT   20    7   32   40                                                  
CONECT   21   11   41   60                                                  
CONECT   22   26   27   36                                                  
CONECT   23   24   29   42   62                                             
CONECT   24   19   23   55   63                                             
CONECT   25   28   30   43   64                                             
CONECT   26   22   31   34                                                  
CONECT   27   22   35   37                                                  
CONECT   28   25   33   44                                                  
CONECT   29   23   37   54   65                                             
CONECT   30    1    2   13   25                                             
CONECT   31   26                                                            
CONECT   32    9   20                                                       
CONECT   33    8   28                                                       
CONECT   34   14   26                                                       
CONECT   35   14   27                                                       
CONECT   36   15   22                                                       
CONECT   37   15   27   29                                                  
CONECT   38   17                                                            
CONECT   39   18                                                            
CONECT   40   20                                                            
CONECT   41   21                                                            
CONECT   42   23                                                            
CONECT   43   25                                                            
CONECT   44   28                                                            
CONECT   45   57                                                            
CONECT   46   57                                                            
CONECT   47   57                                                            
CONECT   48   58                                                            
CONECT   49   58                                                            
CONECT   50   59                                                            
CONECT   51   59                                                            
CONECT   52   12   58                                                       
CONECT   53   13   59                                                       
CONECT   54   19   29                                                       
CONECT   55   24   57                                                       
CONECT   56   58   59                                                       
CONECT   57   45   46   47   55                                             
CONECT   58   48   49   52   56                                             
CONECT   59   50   51   53   56                                             
CONECT   60   10   21                                                       
CONECT   61   19                                                            
CONECT   62   23                                                            
CONECT   63   24                                                            
CONECT   64   25                                                            
CONECT   65   29                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  136    0
END

View in JSmol

Synonyms

Value	Source
3-(4-Hydroxyphenyl)-3-oxo-propanoyl-CoA	MetaCyc
3-(4-Hydroxyphenyl)-3-keto-propanoyl-CoA	MetaCyc
3-(4-Hydroxyphenyl)-3-keto-propionyl-CoA	MetaCyc
3-(4-Hydroxyphenyl)-3-oxo-propionyl-CoA	MetaCyc
P-Hydroxybenzoyl-acetyl-CoA	MetaCyc

Chemical Formula

C₃₀H₃₈N₇O₁₉P₃S

Average Mass

925.6500 Da

Monoisotopic Mass

925.11780 Da

IUPAC Name

(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-N-{2-[(2-{[3-(4-oxidophenyl)-3-oxopropanoyl]sulfanyl}ethyl)carboximidato]ethyl}butanecarboximidate

Traditional Name

(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-N-{2-[(2-{[3-(4-oxidophenyl)-3-oxopropanoyl]sulfanyl}ethyl)carboximidato]ethyl}butanecarboximidate

CAS Registry Number

Not Available

SMILES

[H][C@](O)(C([O-])=NCCC([O-])=NCCSC(=O)CC(=O)C1=CC=C([O-])C=C1)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/C30H42N7O19P3S/c1-30(2,25(43)28(44)33-8-7-20(40)32-9-10-60-21(41)11-18(39)16-3-5-17(38)6-4-16)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)37-15-36-22-26(31)34-14-35-27(22)37/h3-6,14-15,19,23-25,29,38,42-43H,7-13H2,1-2H3,(H,32,40)(H,33,44)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/p-4/t19-,23-,24-,25+,29-/m1/s1

InChI Key

OVQOJJJXNYHOPR-FUEUKBNZSA-J

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-oxo-acyl coas. These are organic compounds containing a 3-oxo acylated coenzyme A derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

3-oxo-acyl CoAs

Alternative Parents

Substituents

Coenzyme a or derivatives
Purine ribonucleoside diphosphate
Purine ribonucleoside bisphosphate
Purine ribonucleoside 3',5'-bisphosphate
Pentose-5-phosphate
Pentose phosphate
Ribonucleoside 3'-phosphate
Alkyl-phenylketone
Glycosyl compound
N-glycosyl compound
Beta amino acid or derivatives
Monosaccharide phosphate
Organic pyrophosphate
6-aminopurine
Phenylketone
Imidazopyrimidine
Purine
Benzoyl
Aryl alkyl ketone
Aryl ketone
Aminopyrimidine
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Alkyl phosphate
1,3-dicarbonyl compound
Monocyclic benzene moiety
Fatty amide
Monosaccharide
N-acyl-amine
N-substituted imidazole
Organic phosphoric acid derivative
Phosphoric acid ester
Imidolactam
Pyrimidine
Tetrahydrofuran
Imidazole
Heteroaromatic compound
Azole
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Carbothioic s-ester
Thiocarboxylic acid ester
Ketone
Amino acid or derivatives
Oxacycle
Organoheterocyclic compound
Azacycle
Sulfenyl compound
Thiocarboxylic acid or derivatives
Carboxylic acid derivative
Organonitrogen compound
Amine
Organic oxygen compound
Organopnictogen compound
Organic oxide
Primary amine
Carbonyl group
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Alcohol
Organic nitrogen compound
Organic anion
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.55	ALOGPS
logP	-2.9	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.86	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	419.23 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	235.92 m³·mol⁻¹	ChemAxon
Polarizability	81.32 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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB030396

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

25200630

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 3-(4-hydroxyphenyl)-3-oxo-propionyl-CoA (NP0334318)

MOL for NP0334318 (3-(4-hydroxyphenyl)-3-oxo-propionyl-CoA)

3D MOL for NP0334318 (3-(4-hydroxyphenyl)-3-oxo-propionyl-CoA)

3D SDF for NP0334318 (3-(4-hydroxyphenyl)-3-oxo-propionyl-CoA)

3D-SDF for NP0334318 (3-(4-hydroxyphenyl)-3-oxo-propionyl-CoA)

PDB for NP0334318 (3-(4-hydroxyphenyl)-3-oxo-propionyl-CoA)

3D PDB for NP0334318 (3-(4-hydroxyphenyl)-3-oxo-propionyl-CoA)

SMILES for NP0334318 (3-(4-hydroxyphenyl)-3-oxo-propionyl-CoA)

INCHI for NP0334318 (3-(4-hydroxyphenyl)-3-oxo-propionyl-CoA)

Structure for NP0334318 (3-(4-hydroxyphenyl)-3-oxo-propionyl-CoA)

3D Structure for NP0334318 (3-(4-hydroxyphenyl)-3-oxo-propionyl-CoA)