NP-MRD: Showing NP-Card for 2-Carboxymethyl-3-hydroxyphenylpropionyl-CoA (NP0091940)

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Record Information

Version

2.0

Created at

2022-05-11 18:52:38 UTC

Updated at

2022-05-11 18:52:38 UTC

NP-MRD ID

NP0091940

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-Carboxymethyl-3-hydroxyphenylpropionyl-CoA

Description

2-Carboxymethyl-3-hydroxyphenylpropionyl-CoA 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. Benzoyl-CoA is the most important of these intermediates since a large number of compounds, including chloro-, nitro-, and aminobenzoates, aromatic hydrocarbons, and phenolic compounds, are initially converted to benzoyl-CoA prior to ring reduction and cleavage. It is a substrate for putative 3-hydroxyacyl-CoA dehydrogenase and can be generated from the hydrolysis of E-phenylitaconyl-CoA. 2-Carboxymethyl-3-hydroxyphenylpropionyl-CoA is a strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02241203472D          

 63 66  0  0  1  0            999 V2000
   23.0002  -12.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4884  -14.0906    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.3189  -12.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3189  -11.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2457  -14.8328    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.4178  -14.8328    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.0896  -11.7023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5606  -12.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8175  -13.6053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1895  -14.0763    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.6337  -11.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6195  -13.1439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9468  -15.4751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0057  -11.9307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4615  -13.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0057  -12.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1189  -13.0915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7167  -15.5037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6337  -10.7317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2331  -15.8891    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.5195  -15.4751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2331  -16.7169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8335  -15.1754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4053  -13.5054    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.6774  -13.0915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4053  -14.3332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0057  -12.7917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9637  -13.5054    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.2500  -13.0915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9637  -14.3332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5640  -12.7917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3997  -13.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1276  -13.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8270  -13.5054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5406  -13.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2543  -13.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9680  -13.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6817  -13.5054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4096  -13.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1233  -13.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8227  -13.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5364  -13.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2086  -12.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4271  -12.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1233  -14.3332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4096  -12.2779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5406  -12.2779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6860  -13.0915    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9706  -13.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2570  -13.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9690  -14.3276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2586  -12.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9739  -11.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6876  -12.2665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9756  -11.0275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5417  -13.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5401  -14.3247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8280  -13.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1127  -13.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8297  -12.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3990  -13.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1160  -11.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4007  -12.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  3  1  1  0  0  0  0
  8  1  1  0  0  0  0
  5  2  1  0  0  0  0
  9  2  1  0  0  0  0
  4  3  2  0  0  0  0
 12  3  1  0  0  0  0
 11  4  1  0  0  0  0
  7  4  1  0  0  0  0
  6  5  1  0  0  0  0
  5 18  1  6  0  0  0
  6 13  1  6  0  0  0
 10  6  1  0  0  0  0
  8  7  2  0  0  0  0
 10  9  1  0  0  0  0
 10 15  1  1  0  0  0
 19 11  1  0  0  0  0
 14 11  2  0  0  0  0
 16 12  2  0  0  0  0
 20 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 24 17  1  0  0  0  0
 21 20  1  0  0  0  0
 22 20  2  0  0  0  0
 23 20  1  0  0  0  0
 25 24  1  0  0  0  0
 26 24  2  0  0  0  0
 27 24  1  0  0  0  0
 28 25  1  0  0  0  0
 29 28  1  0  0  0  0
 30 28  2  0  0  0  0
 31 28  1  0  0  0  0
 42 29  1  0  0  0  0
 33 32  1  0  0  0  0
 48 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 47 35  2  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 46 39  2  0  0  0  0
 41 40  1  0  0  0  0
 45 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 41  1  0  0  0  0
 44 41  1  0  0  0  0
 49 48  1  0  0  0  0
 50 49  1  0  0  0  0
 51 49  2  0  0  0  0
 52 50  1  0  0  0  0
 53 52  1  0  0  0  0
 54 53  1  0  0  0  0
 55 53  2  0  0  0  0
 56 50  1  0  0  0  0
 57 56  1  0  0  0  0
 59 58  1  0  0  0  0
 60 58  2  0  0  0  0
 61 59  2  0  0  0  0
 62 60  1  0  0  0  0
 63 61  1  0  0  0  0
 63 62  2  0  0  0  0
 56 58  1  0  0  0  0
M  END

     RDKit          3D

109112  0  0  0  0  0  0  0  0999 V2000
   -1.3381   -1.3765   -3.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9634   -1.8286   -1.8339 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9684   -2.9406   -2.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7915   -0.7858   -1.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0741    0.3494   -0.7952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1635    1.4367   -0.0401 P   0  0  1  0  0  5  0  0  0  0  0  0
   -2.6666    2.8605   -0.2013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6360    1.2398   -0.8073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2592    1.0167    1.5787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7853    0.4716    1.9689 P   0  0  1  0  0  5  0  0  0  0  0  0
   -4.7291   -1.0570    2.0938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1826    1.1045    3.4927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9353    0.8281    0.8202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9731    1.6250    1.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9686    1.8900    0.1672 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5317    0.7535   -0.3337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8712    0.7029   -0.0742 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.3558   -0.6358    0.1744 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8004   -1.0525    1.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1906   -2.3416    1.3258 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9948   -2.7692    0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2205   -4.0004   -0.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7465   -5.0869    0.1919 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9060   -4.0848   -1.8457 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4019   -3.0390   -2.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1859   -1.8412   -1.9174 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4777   -1.7014   -0.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0344    1.5855    1.1442 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.3440    2.0020    1.3304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1201    2.7446    0.7182 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.6363    3.4202   -0.3720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6821    5.0782   -0.2220 P   0  0  2  0  0  5  0  0  0  0  0  0
  -11.1210    5.5453   -0.2471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9535    5.7444   -1.6189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8316    5.6645    1.1121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851   -2.4964   -0.9130 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5503   -2.8955    0.2790 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2588   -1.7470   -0.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9815   -1.3307   -1.6387 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7108   -1.4561    0.6439 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9327   -0.7437    0.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0913   -1.5431    0.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4155   -0.9164    0.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4004    0.2480    1.1671 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6171   -1.6247    0.4264 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9260   -1.0878    0.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1904    0.1344   -0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8531    0.8100    0.1196 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.1096   -0.3371   -0.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7836   -1.4473   -0.7397 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5550    0.0117   -0.3326 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8543    1.0770   -1.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4886    0.5366   -2.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0486   -0.6253   -2.8517 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6332    1.3108   -3.8669 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8289    0.5731    1.0321 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0427    1.7005    1.2291 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2596    0.8948    1.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1072   -0.0176    1.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4181    0.2934    2.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9228    1.4779    1.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1166    2.3969    0.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7680    2.0817    0.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9577   -0.3342   -3.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4861   -2.0257   -3.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0416   -1.4569   -3.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1646   -3.5454   -1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8618   -2.4017   -2.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5252   -3.4790   -3.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2464   -1.1882   -0.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6870   -0.4959   -1.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6128    1.5324   -1.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9729    0.4203    4.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5349    2.5911    1.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4683    1.1824    2.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4339    2.4429   -0.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4246    1.1922   -0.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.4684   -6.0537   -0.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4071   -4.9406    0.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1482   -3.1008   -3.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5849    1.1444    2.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4237    2.2641    2.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8076    3.3701    1.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6203    6.0329   -2.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8750    5.5493    0.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6555   -3.4621   -1.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9499   -3.5899    0.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0906   -1.7977    1.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8545    0.2658    0.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9728   -0.6007    2.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0821   -2.5125    1.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9968   -1.7089   -0.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5071   -2.6047    0.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6787   -1.8515    0.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1414   -0.8993    1.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241203472D          

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M  END
> <DATABASE_ID>
NP0091940

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)C(O)C(=O)NCCC(=O)NCCSC(=O)C(CC(O)=O)C(O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H46N7O20P3S/c1-32(2,26(45)29(46)35-9-8-20(40)34-10-11-63-31(47)18(12-21(41)42)23(43)17-6-4-3-5-7-17)14-56-62(53,54)59-61(51,52)55-13-19-25(58-60(48,49)50)24(44)30(57-19)39-16-38-22-27(33)36-15-37-28(22)39/h3-7,15-16,18-19,23-26,30,43-45H,8-14H2,1-2H3,(H,34,40)(H,35,46)(H,41,42)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/t18?,19-,23?,24-,25-,26?,30-/m1/s1

> <INCHI_KEY>
DVSQFPLMOLPRDU-RECDSHRVSA-N

> <FORMULA>
C32H46N7O20P3S

> <MOLECULAR_WEIGHT>
973.729

> <EXACT_MASS>
973.173117173

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
86.87089522227446

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-({[2-(3-{3-[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido}propanamido)ethyl]sulfanyl}carbonyl)-4-hydroxy-4-phenylbutanoic acid

> <ALOGPS_LOGP>
-0.17

> <JCHEM_LOGP>
-6.106593317351784

> <ALOGPS_LOGS>
-2.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.8309982959018956

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8249889856113715

> <JCHEM_PKA_STRONGEST_BASIC>
4.991976538864613

> <JCHEM_POLAR_SURFACE_AREA>
421.1599999999999

> <JCHEM_REFRACTIVITY>
213.7333

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.99e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[({2-[3-(3-{[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-2-hydroxy-3-methylbutanamido)propanamido]ethyl}sulfanyl)carbonyl]-4-hydroxy-4-phenylbutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  N   UNK     0      42.934 -24.057   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      41.978 -26.302   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      41.662 -23.816   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      41.662 -22.324   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      41.525 -27.688   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      39.980 -27.688   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      43.101 -21.844   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      43.980 -23.017   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      40.726 -25.397   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      39.554 -26.276   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      40.383 -21.551   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      40.356 -24.535   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0      39.101 -28.887   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0      39.211 -22.271   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      38.195 -25.823   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      39.211 -23.763   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      37.555 -24.437   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      42.405 -28.940   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0      40.383 -20.033   0.000  0.00  0.00           N+0
HETATM   20  P   UNK     0      37.768 -29.660   0.000  0.00  0.00           P+0
HETATM   21  O   UNK     0      36.436 -28.887   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      37.768 -31.205   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      37.023 -28.327   0.000  0.00  0.00           O+0
HETATM   24  P   UNK     0      36.223 -25.210   0.000  0.00  0.00           P+0
HETATM   25  O   UNK     0      34.864 -24.437   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      36.223 -26.755   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      35.477 -23.878   0.000  0.00  0.00           O+0
HETATM   28  P   UNK     0      33.532 -25.210   0.000  0.00  0.00           P+0
HETATM   29  O   UNK     0      32.200 -24.437   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      33.532 -26.755   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      32.786 -23.878   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      17.546 -25.210   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      18.905 -24.437   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      20.210 -25.210   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      21.542 -24.437   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      22.875 -25.210   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      24.207 -24.437   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      25.539 -25.210   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      26.898 -24.437   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      28.230 -25.210   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      29.536 -24.437   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      30.868 -25.210   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      30.256 -23.288   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      28.797 -23.311   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      28.230 -26.755   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      26.898 -22.919   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      21.542 -22.919   0.000  0.00  0.00           O+0
HETATM   48  S   UNK     0      16.214 -24.437   0.000  0.00  0.00           S+0
HETATM   49  C   UNK     0      14.878 -25.205   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      13.546 -24.432   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      14.875 -26.745   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      13.549 -22.892   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      14.885 -22.125   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      16.217 -22.897   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      14.888 -20.585   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      12.211 -25.199   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      12.208 -26.739   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      10.879 -24.427   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       9.544 -25.194   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      10.882 -22.887   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       8.211 -24.421   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       9.550 -22.114   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       8.215 -22.881   0.000  0.00  0.00           C+0
CONECT    1    2    3    8                                                  
CONECT    2    1    5    9                                                  
CONECT    3    1    4   12                                                  
CONECT    4    3   11    7                                                  
CONECT    5    2    6   18                                                  
CONECT    6    5   13   10                                                  
CONECT    7    4    8                                                       
CONECT    8    1    7                                                       
CONECT    9    2   10                                                       
CONECT   10    6    9   15                                                  
CONECT   11    4   19   14                                                  
CONECT   12    3   16                                                       
CONECT   13    6   20                                                       
CONECT   14   11   16                                                       
CONECT   15   10   17                                                       
CONECT   16   12   14                                                       
CONECT   17   15   24                                                       
CONECT   18    5                                                            
CONECT   19   11                                                            
CONECT   20   13   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20                                                            
CONECT   24   17   25   26   27                                             
CONECT   25   24   28                                                       
CONECT   26   24                                                            
CONECT   27   24                                                            
CONECT   28   25   29   30   31                                             
CONECT   29   28   42                                                       
CONECT   30   28                                                            
CONECT   31   28                                                            
CONECT   32   33   48                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   47                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   46                                                  
CONECT   40   39   41   45                                                  
CONECT   41   40   42   43   44                                             
CONECT   42   29   41                                                       
CONECT   43   41                                                            
CONECT   44   41                                                            
CONECT   45   40                                                            
CONECT   46   39                                                            
CONECT   47   35                                                            
CONECT   48   32   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49   52   56                                                  
CONECT   51   49                                                            
CONECT   52   50   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53                                                            
CONECT   56   50   57   58                                                  
CONECT   57   56                                                            
CONECT   58   59   60   56                                                  
CONECT   59   58   61                                                       
CONECT   60   58   62                                                       
CONECT   61   59   63                                                       
CONECT   62   60   63                                                       
CONECT   63   61   62                                                       
MASTER        0    0    0    0    0    0    0    0   63    0  132    0
END

View in JSmol

Synonyms

Value	Source
2-Carboxymethyl-3-hydroxyphenylpropionyl-coenzyme A	HMDB
3-[({2-[(3-{[4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulfanyl)carbonyl]-4-hydroxy-4-phenylbutanoate	HMDB
3-[({2-[(3-{[4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulphanyl)carbonyl]-4-hydroxy-4-phenylbutanoate	HMDB
3-[({2-[(3-{[4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulphanyl)carbonyl]-4-hydroxy-4-phenylbutanoic acid	HMDB

Chemical Formula

C₃₂H₄₆N₇O₂₀P₃S

Average Mass

973.7290 Da

Monoisotopic Mass

973.17312 Da

IUPAC Name

3-({[2-(3-{3-[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido}propanamido)ethyl]sulfanyl}carbonyl)-4-hydroxy-4-phenylbutanoic acid

Traditional Name

3-[({2-[3-(3-{[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-2-hydroxy-3-methylbutanamido)propanamido]ethyl}sulfanyl)carbonyl]-4-hydroxy-4-phenylbutanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)C(O)C(=O)NCCC(=O)NCCSC(=O)C(CC(O)=O)C(O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C32H46N7O20P3S/c1-32(2,26(45)29(46)35-9-8-20(40)34-10-11-63-31(47)18(12-21(41)42)23(43)17-6-4-3-5-7-17)14-56-62(53,54)59-61(51,52)55-13-19-25(58-60(48,49)50)24(44)30(57-19)39-16-38-22-27(33)36-15-37-28(22)39/h3-7,15-16,18-19,23-26,30,43-45H,8-14H2,1-2H3,(H,34,40)(H,35,46)(H,41,42)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/t18?,19-,23?,24-,25-,26?,30-/m1/s1

InChI Key

DVSQFPLMOLPRDU-RECDSHRVSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

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 3',5'-bisphosphate
Purine ribonucleoside bisphosphate
Purine ribonucleoside diphosphate
Ribonucleoside 3'-phosphate
Pentose phosphate
Pentose-5-phosphate
Beta amino acid or derivatives
Glycosyl compound
N-glycosyl compound
6-aminopurine
Monosaccharide phosphate
Organic pyrophosphate
Pentose monosaccharide
Imidazopyrimidine
Purine
Monoalkyl phosphate
Hydroxy fatty acid
Aminopyrimidine
Thia fatty acid
Monosaccharide
N-acyl-amine
N-substituted imidazole
Organic phosphoric acid derivative
Alkyl phosphate
Imidolactam
Fatty amide
Phosphoric acid ester
Monocyclic benzene moiety
Pyrimidine
Benzenoid
Imidazole
Heteroaromatic compound
Azole
Tetrahydrofuran
Amino acid
Carbothioic s-ester
Thiocarboxylic acid ester
Carboxamide group
Secondary alcohol
Secondary carboxylic acid amide
Amino acid or derivatives
Organoheterocyclic compound
Sulfenyl compound
Thiocarboxylic acid or derivatives
Azacycle
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxygen compound
Aromatic alcohol
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Organosulfur compound
Organopnictogen compound
Organic oxide
Organooxygen compound
Organonitrogen compound
Amine
Primary amine
Alcohol
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	-0.17	ALOGPS
logP	-6.1	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.99	ChemAxon
Physiological Charge	-5	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	421.16 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	213.73 m³·mol⁻¹	ChemAxon
Polarizability	86.87 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

HMDB0012145

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB028802

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

CARBOXYMETHYL-HYDROXYPHENYLPROPCOA

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53481380

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 2-Carboxymethyl-3-hydroxyphenylpropionyl-CoA (NP0091940)

MOL for NP0091940 (2-Carboxymethyl-3-hydroxyphenylpropionyl-CoA)

3D MOL for NP0091940 (2-Carboxymethyl-3-hydroxyphenylpropionyl-CoA)

3D SDF for NP0091940 (2-Carboxymethyl-3-hydroxyphenylpropionyl-CoA)

3D-SDF for NP0091940 (2-Carboxymethyl-3-hydroxyphenylpropionyl-CoA)

PDB for NP0091940 (2-Carboxymethyl-3-hydroxyphenylpropionyl-CoA)

3D PDB for NP0091940 (2-Carboxymethyl-3-hydroxyphenylpropionyl-CoA)

SMILES for NP0091940 (2-Carboxymethyl-3-hydroxyphenylpropionyl-CoA)

INCHI for NP0091940 (2-Carboxymethyl-3-hydroxyphenylpropionyl-CoA)

Structure for NP0091940 (2-Carboxymethyl-3-hydroxyphenylpropionyl-CoA)

3D Structure for NP0091940 (2-Carboxymethyl-3-hydroxyphenylpropionyl-CoA)