Np mrd loader

Showing NP-Card for 3-(4-hydroxyphenyl)-3-hydroxy-propionyl-CoA (NP0334317)

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Record Information
Version2.0
Created at2024-09-09 23:08:22 UTC
Updated at2024-09-09 23:08:23 UTC
NP-MRD IDNP0334317
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-(4-hydroxyphenyl)-3-hydroxy-propionyl-CoA
Description3-(4-Hydroxyphenyl)-3-hydroxy-propionyl-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. 3-(4-Hydroxyphenyl)-3-hydroxy-propionyl-coa is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa). 3-(4-Hydroxyphenyl)-3-hydroxy-propionyl-coa can be found in a number of food items such as red rice, fennel, wax apple, and swede, which makes 3-(4-hydroxyphenyl)-3-hydroxy-propionyl-coa a potential biomarker for the consumption of these food products.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0334317 (3-(4-hydroxyphenyl)-3-hydroxy-propionyl-CoA)


  Mrv2104 05252301402D          

 60 63  0  0  0  0            999 V2000
   11.2344    5.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8844    5.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9185    0.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2041   -0.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6330    0.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9185   -0.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4883    2.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4883    3.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9173    0.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6317    0.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7751    0.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9160   10.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0594    6.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7446   12.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3852   12.9183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2041    0.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6330   -0.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4896    0.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2015   10.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2028    1.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0607    0.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0795   13.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8958   10.7356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4478   10.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0594    4.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3258   13.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1657   12.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7738    4.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3083   11.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0594    5.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2396   14.3518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2028    0.9706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7738    3.4456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6584   13.0464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4983   11.8904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8332   13.5313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9727   12.2038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3475   -0.6794    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.4896    1.7956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9173    2.2081    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.0607    1.7956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0753   10.6494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3449    4.2706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4883    4.6831    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2367    9.8453    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.7466    8.2760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7070    8.8057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2179    8.0936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0429    9.5226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5199    7.5706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1699    7.5706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9160    9.2206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3449    6.7456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1152   11.2786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2763    9.3156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3449    8.3956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4917    9.0606    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.6304    8.8081    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.3449    7.5706    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.3462    0.5581    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 30  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  2  0  0  0  0
  4  6  2  0  0  0  0
  4 16  1  0  0  0  0
  5 17  2  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 32  1  0  0  0  0
 10 60  1  0  0  0  0
 11 18  1  0  0  0  0
 11 21  1  0  0  0  0
 12 19  1  0  0  0  0
 12 52  1  0  0  0  0
 13 30  1  0  0  0  0
 13 53  1  0  0  0  0
 14 34  2  0  0  0  0
 14 35  1  0  0  0  0
 15 36  2  0  0  0  0
 15 37  1  0  0  0  0
 16 18  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 24  1  0  0  0  0
 19 54  1  0  0  0  0
 20 32  2  0  0  0  0
 20 40  1  0  0  0  0
 21 41  2  0  0  0  0
 21 60  1  0  0  0  0
 22 26  2  0  0  0  0
 22 27  1  0  0  0  0
 22 36  1  0  0  0  0
 23 24  1  0  0  0  0
 23 29  1  0  0  0  0
 23 42  1  0  0  0  0
 24 55  1  0  0  0  0
 25 28  1  0  0  0  0
 25 30  1  0  0  0  0
 25 43  1  0  0  0  0
 26 31  1  0  0  0  0
 26 34  1  0  0  0  0
 27 35  2  0  0  0  0
 27 37  1  0  0  0  0
 28 33  2  0  0  0  0
 28 44  1  0  0  0  0
 29 37  1  0  0  0  0
 29 54  1  0  0  0  0
 45 57  1  0  0  0  0
 46 57  1  0  0  0  0
 47 57  2  0  0  0  0
 48 58  1  0  0  0  0
 49 58  2  0  0  0  0
 50 59  1  0  0  0  0
 51 59  2  0  0  0  0
 52 58  1  0  0  0  0
 53 59  1  0  0  0  0
 55 57  1  0  0  0  0
 56 58  1  0  0  0  0
 56 59  1  0  0  0  0
M  CHG  4  38  -1  40  -1  44  -1  45  -1
M  END
Download

3D MOL for NP0334317 (3-(4-hydroxyphenyl)-3-hydroxy-propionyl-CoA)

Download
3D SDF for NP0334317 (3-(4-hydroxyphenyl)-3-hydroxy-propionyl-CoA)

  Mrv2104 05252301402D          

 60 63  0  0  0  0            999 V2000
   11.2344    5.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8844    5.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9185    0.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2041   -0.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6330    0.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9185   -0.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4883    2.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4883    3.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9173    0.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6317    0.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7751    0.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9160   10.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0594    6.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7446   12.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3852   12.9183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2041    0.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6330   -0.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4896    0.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2015   10.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2028    1.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0607    0.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0795   13.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8958   10.7356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4478   10.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0594    4.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3258   13.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1657   12.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7738    4.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3083   11.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0594    5.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2396   14.3518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2028    0.9706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7738    3.4456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6584   13.0464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4983   11.8904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8332   13.5313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9727   12.2038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3475   -0.6794    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.4896    1.7956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9173    2.2081    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.0607    1.7956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0753   10.6494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3449    4.2706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4883    4.6831    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2367    9.8453    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.7466    8.2760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7070    8.8057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2179    8.0936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0429    9.5226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5199    7.5706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1699    7.5706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9160    9.2206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3449    6.7456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1152   11.2786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2763    9.3156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3449    8.3956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4917    9.0606    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.6304    8.8081    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.3449    7.5706    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.3462    0.5581    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 30  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  2  0  0  0  0
  4  6  2  0  0  0  0
  4 16  1  0  0  0  0
  5 17  2  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 32  1  0  0  0  0
 10 60  1  0  0  0  0
 11 18  1  0  0  0  0
 11 21  1  0  0  0  0
 12 19  1  0  0  0  0
 12 52  1  0  0  0  0
 13 30  1  0  0  0  0
 13 53  1  0  0  0  0
 14 34  2  0  0  0  0
 14 35  1  0  0  0  0
 15 36  2  0  0  0  0
 15 37  1  0  0  0  0
 16 18  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 24  1  0  0  0  0
 19 54  1  0  0  0  0
 20 32  2  0  0  0  0
 20 40  1  0  0  0  0
 21 41  2  0  0  0  0
 21 60  1  0  0  0  0
 22 26  2  0  0  0  0
 22 27  1  0  0  0  0
 22 36  1  0  0  0  0
 23 24  1  0  0  0  0
 23 29  1  0  0  0  0
 23 42  1  0  0  0  0
 24 55  1  0  0  0  0
 25 28  1  0  0  0  0
 25 30  1  0  0  0  0
 25 43  1  0  0  0  0
 26 31  1  0  0  0  0
 26 34  1  0  0  0  0
 27 35  2  0  0  0  0
 27 37  1  0  0  0  0
 28 33  2  0  0  0  0
 28 44  1  0  0  0  0
 29 37  1  0  0  0  0
 29 54  1  0  0  0  0
 45 57  1  0  0  0  0
 46 57  1  0  0  0  0
 47 57  2  0  0  0  0
 48 58  1  0  0  0  0
 49 58  2  0  0  0  0
 50 59  1  0  0  0  0
 51 59  2  0  0  0  0
 52 58  1  0  0  0  0
 53 59  1  0  0  0  0
 55 57  1  0  0  0  0
 56 58  1  0  0  0  0
 56 59  1  0  0  0  0
M  CHG  4  38  -1  40  -1  44  -1  45  -1
M  END
> <DATABASE_ID>
NP0334317

> <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)CC(O)C1=CC=C([O-])C=C1

> <INCHI_IDENTIFIER>
InChI=1/C30H44N7O19P3S/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/h3-6,14-15,18-19,23-25,29,38-39,42-43H,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

> <INCHI_KEY>
VDDFXUMTXCQMFM-UHFFFAOYNA-J

> <FORMULA>
C30H40N7O19P3S

> <MOLECULAR_WEIGHT>
927.66

> <EXACT_MASS>
927.133448584

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
83.23288917640635

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
-4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(Z)-4-({[({[5-(6-aminopurin-9-yl)-3-(hydrogen phosphonatooxy)-4-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-{2-[(Z)-(2-{[3-hydroxy-3-(4-oxidophenyl)propanoyl]sulfanyl}ethyl)carboximidato]ethyl}-3,3-dimethylbutanimidate

> <JCHEM_LOGP>
-3.3465166512612043

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8916102745595

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8196406230582989

> <JCHEM_PKA_STRONGEST_BASIC>
4.157877542926059

> <JCHEM_POLAR_SURFACE_AREA>
422.3900000000001

> <JCHEM_REFRACTIVITY>
236.44590000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(Z)-4-[({[5-(6-aminopurin-9-yl)-3-(hydrogen phosphonatooxy)-4-hydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-N-{2-[(Z)-(2-{[3-hydroxy-3-(4-oxidophenyl)propanoyl]sulfanyl}ethyl)carboximidato]ethyl}-3,3-dimethylbutanimidate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0334317 (3-(4-hydroxyphenyl)-3-hydroxy-propionyl-CoA)
Download
PDB for NP0334317 (3-(4-hydroxyphenyl)-3-hydroxy-propionyl-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      20.971  10.282   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.051  10.282   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      37.181   1.812   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      35.848  -0.498   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      38.515   1.042   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      37.181  -1.268   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      25.178   4.122   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      25.178   5.662   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      27.846   1.042   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      29.179   1.812   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      33.180   1.042   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.510  18.752   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.511  11.822   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.723  22.822   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.652  24.114   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      35.848   1.042   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      38.515  -0.498   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      34.514   1.812   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.176  19.522   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      26.512   3.352   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      31.847   1.812   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.215  24.632   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.739  20.040   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.769  18.895   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      22.511   8.742   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.808  25.259   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.376  23.101   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      23.844   7.972   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      15.509  21.374   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      22.511  10.282   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      11.647  26.790   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0      26.512   1.812   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0      23.844   6.432   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0      10.562  24.353   0.000  0.00  0.00           N+0
HETATM   35  N   UNK     0      12.130  22.195   0.000  0.00  0.00           N+0
HETATM   36  N   UNK     0      14.622  25.259   0.000  0.00  0.00           N+0
HETATM   37  N   UNK     0      14.882  22.780   0.000  0.00  0.00           N+0
HETATM   38  O   UNK     0      39.849  -1.268   0.000  0.00  0.00           O-1
HETATM   39  O   UNK     0      34.514   3.352   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      27.846   4.122   0.000  0.00  0.00           O-1
HETATM   41  O   UNK     0      31.847   3.352   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      13.207  19.879   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      21.177   7.972   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      25.178   8.742   0.000  0.00  0.00           O-1
HETATM   45  O   UNK     0      13.509  18.378   0.000  0.00  0.00           O-1
HETATM   46  O   UNK     0      14.460  15.449   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      12.520  16.437   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      19.073  15.108   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      20.613  17.775   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      19.637  14.132   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      22.717  14.132   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      18.510  17.212   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      21.177  12.592   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      17.015  21.053   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      15.449  17.389   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      21.177  15.672   0.000  0.00  0.00           O+0
HETATM   57  P   UNK     0      13.984  16.913   0.000  0.00  0.00           P+0
HETATM   58  P   UNK     0      19.843  16.442   0.000  0.00  0.00           P+0
HETATM   59  P   UNK     0      21.177  14.132   0.000  0.00  0.00           P+0
HETATM   60  S   UNK     0      30.513   1.042   0.000  0.00  0.00           S+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                                                  
CONECT   20    7   32   40                                                  
CONECT   21   11   41   60                                                  
CONECT   22   26   27   36                                                  
CONECT   23   24   29   42                                                  
CONECT   24   19   23   55                                                  
CONECT   25   28   30   43                                                  
CONECT   26   22   31   34                                                  
CONECT   27   22   35   37                                                  
CONECT   28   25   33   44                                                  
CONECT   29   23   37   54                                                  
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                                                       
MASTER        0    0    0    0    0    0    0    0   60    0  126    0
END

Download
3D PDB for NP0334317 (3-(4-hydroxyphenyl)-3-hydroxy-propionyl-CoA)
Download
SMILES for NP0334317 (3-(4-hydroxyphenyl)-3-hydroxy-propionyl-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)CC(O)C1=CC=C([O-])C=C1
Download
INCHI for NP0334317 (3-(4-hydroxyphenyl)-3-hydroxy-propionyl-CoA)
InChI=1/C30H44N7O19P3S/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/h3-6,14-15,18-19,23-25,29,38-39,42-43H,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
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View in JSmol
SynonymsNot Available
Chemical FormulaC30H40N7O19P3S
Average Mass927.6600 Da
Monoisotopic Mass927.13345 Da
IUPAC Name(Z)-4-({[({[5-(6-aminopurin-9-yl)-3-(hydrogen phosphonatooxy)-4-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-{2-[(Z)-(2-{[3-hydroxy-3-(4-oxidophenyl)propanoyl]sulfanyl}ethyl)carboximidato]ethyl}-3,3-dimethylbutanimidate
Traditional Name(Z)-4-[({[5-(6-aminopurin-9-yl)-3-(hydrogen phosphonatooxy)-4-hydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-N-{2-[(Z)-(2-{[3-hydroxy-3-(4-oxidophenyl)propanoyl]sulfanyl}ethyl)carboximidato]ethyl}-3,3-dimethylbutanimidate
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)CC(O)C1=CC=C([O-])C=C1
InChI Identifier
InChI=1/C30H44N7O19P3S/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/h3-6,14-15,18-19,23-25,29,38-39,42-43H,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
InChI KeyVDDFXUMTXCQMFM-UHFFFAOYNA-J
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 diphosphate
    • 

  • Purine ribonucleoside bisphosphate
    • 

  • Purine ribonucleoside 3',5'-bisphosphate
    • 

  • Ribonucleoside 3'-phosphate
    • 

  • Pentose phosphate
    • 

  • Pentose-5-phosphate
    • 

  • Beta amino acid or derivatives
    • 

  • Glycosyl compound
    • 

  • N-glycosyl compound
    • 

  • 6-aminopurine
    • 

  • Monosaccharide phosphate
    • 

  • Organic pyrophosphate
    • 

  • Purine
    • 

  • Imidazopyrimidine
    • 

  • Aminopyrimidine
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • Monocyclic benzene moiety
    • 

  • Fatty amide
    • 

  • Monosaccharide
    • 

  • N-acyl-amine
    • 

  • N-substituted imidazole
    • 

  • Organic phosphoric acid derivative
    • 

  • Imidolactam
    • 

  • Benzenoid
    • 

  • Phosphoric acid ester
    • 

  • Alkyl phosphate
    • 

  • Pyrimidine
    • 

  • Tetrahydrofuran
    • 

  • Azole
    • 

  • Heteroaromatic compound
    • 

  • Imidazole
    • 

  • Thiocarboxylic acid ester
    • 

  • Carbothioic s-ester
    • 

  • Secondary carboxylic acid amide
    • 

  • Secondary alcohol
    • 

  • Carboxamide group
    • 

  • Amino acid or derivatives
    • 

  • Thiocarboxylic acid or derivatives
    • 

  • Sulfenyl compound
    • 

  • Carboxylic acid derivative
    • 

  • Organoheterocyclic compound
    • 

  • Oxacycle
    • 

  • Azacycle
    • 

  • Hydrocarbon derivative
    • 

  • Alcohol
    • 

  • Organic oxide
    • 

  • Organic nitrogen compound
    • 

  • Primary amine
    • 

  • Carbonyl group
    • 

  • Organopnictogen compound
    • 

  • Aromatic alcohol
    • 

  • Organosulfur compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Amine
    • 

  • Organic oxygen compound
    • 

  • 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-3.3ChemAxon
pKa (Strongest Acidic)0.82ChemAxon
pKa (Strongest Basic)4.16ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count21ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area422.39 ŲChemAxon
Rotatable Bond Count23ChemAxon
Refractivity236.45 m³·mol⁻¹ChemAxon
Polarizability83.23 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