NP-MRD: Showing NP-Card for beta-Alanyl-CoA (NP0087641)

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Record Information

Version

2.0

Created at

2022-05-11 16:55:34 UTC

Updated at

2022-05-11 16:55:34 UTC

NP-MRD ID

NP0087641

Secondary Accession Numbers

None

Natural Product Identification

Common Name

beta-Alanyl-CoA

Description

Beta-Alanyl-CoA, also known as b-alanyl-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. Beta-Alanyl-CoA is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02231220522D          

 53 55  0  0  1  0            999 V2000
   24.1298   -4.3553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8528   -4.0240    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.4271   -5.0468    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.8485   -4.9000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.3360   -6.5025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2997   -4.6361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2422   -6.0864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7588   -5.5306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4058   -3.4119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2406   -3.4709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0954   -4.5631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6016   -5.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4650   -4.5771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9108   -5.7151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8609   -6.2473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9433   -4.3785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1853   -4.1468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5116   -5.6530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3595   -4.1224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2023   -3.8285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9678   -5.5128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2947   -7.5403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2947   -8.8681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7995   -7.3792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0850   -8.6167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7995   -9.8542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1975   -5.2798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0402   -4.9860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.9727   -4.0615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5532   -5.4212    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0672   -6.0878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3374   -5.6775    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5509   -6.7561    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0057   -5.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5140   -7.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7761   -8.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5140   -8.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0230   -5.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7761   -5.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2698   -4.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7995   -9.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3598   -4.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6861   -5.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0850   -7.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4443   -4.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8657   -4.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6188   -5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2871   -4.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7085   -4.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4616   -4.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8830   -4.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5513   -4.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3043   -4.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 16  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  2  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
 30  6  1  6  0  0  0
 31  7  1  6  0  0  0
  8 34  1  0  0  0  0
 12 40  1  0  0  0  0
 15 39  1  0  0  0  0
 19 45  2  0  0  0  0
 20 48  2  0  0  0  0
 21 51  2  0  0  0  0
 33 22  1  1  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 36  2  0  0  0  0
 23 37  1  0  0  0  0
 24 35  2  0  0  0  0
 24 44  1  0  0  0  0
 25 41  1  0  0  0  0
 25 44  2  0  0  0  0
 26 41  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 29 53  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  1  0  0  0
 35 37  1  0  0  0  0
 37 41  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 42  1  0  0  0  0
 38 43  1  0  0  0  0
 39 45  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 49 50  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END

     RDKit          3D

 94 96  0  0  0  0  0  0  0  0999 V2000
    2.3087    2.2410    0.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9052    0.8492   -0.0370 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6785   -0.1633    0.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4382    0.7030    0.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4976    0.8909    1.8090 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6880    2.1194    2.6441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7781    0.2633    4.1883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9205   -0.3558    1.7282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5399    0.0508    1.9952 P   0  0  1  0  0  5  0  0  0  0  0  0
   -3.8319   -0.3354    3.4484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6712    1.7144    1.8892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5705   -0.7926    1.0228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0288   -0.0961   -0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9845   -0.9674   -0.9146 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0306   -1.2749   -0.0513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2219   -0.9334   -0.6314 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1509   -0.5315    0.4301 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0455    0.5274    1.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0924    0.5732    2.1035 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8966   -0.4808    1.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0831   -0.9451    2.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7339   -0.2878    3.4161 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6231   -2.0488    1.8282 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0474   -2.7239    0.8060 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8876   -2.2705    0.2931 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2885   -1.1567    0.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2079    1.1378   -2.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6078    0.8410   -2.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7300   -0.1128   -2.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8547   -1.2016   -0.1954 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0562   -1.3563    1.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1049   -2.4440    1.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6135   -1.8901    0.6043 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3387   -0.4749    1.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8510    0.0102    2.4005 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5703    0.1233    0.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6107    0.1329    1.9529 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8546    0.7051    1.5005 N   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.4931   -3.6100    0.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9546    0.7438   -2.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6311   -0.3428   -1.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1977    1.7487   -2.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2897   -0.5397   -1.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  6
  2  3  1  0
  2  4  1  0
  4  5  1  0
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 53 94  1  0
M  END


  Mrv0541 02231220522D          

 53 55  0  0  1  0            999 V2000
   24.1298   -4.3553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8528   -4.0240    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.4271   -5.0468    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.8485   -4.9000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.3360   -6.5025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2997   -4.6361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2422   -6.0864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7588   -5.5306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4058   -3.4119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2406   -3.4709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0954   -4.5631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6016   -5.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4650   -4.5771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9108   -5.7151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8609   -6.2473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9433   -4.3785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1853   -4.1468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5116   -5.6530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3595   -4.1224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2023   -3.8285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9678   -5.5128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2947   -7.5403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2947   -8.8681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7995   -7.3792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0850   -8.6167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7995   -9.8542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1975   -5.2798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0402   -4.9860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.9727   -4.0615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5532   -5.4212    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0672   -6.0878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3374   -5.6775    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5509   -6.7561    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0057   -5.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5140   -7.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7761   -8.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5140   -8.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0230   -5.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7761   -5.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2698   -4.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7995   -9.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3598   -4.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6861   -5.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0850   -7.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4443   -4.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8657   -4.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6188   -5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2871   -4.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7085   -4.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4616   -4.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8830   -4.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5513   -4.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3043   -4.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 16  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  2  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
 30  6  1  6  0  0  0
 31  7  1  6  0  0  0
  8 34  1  0  0  0  0
 12 40  1  0  0  0  0
 15 39  1  0  0  0  0
 19 45  2  0  0  0  0
 20 48  2  0  0  0  0
 21 51  2  0  0  0  0
 33 22  1  1  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 36  2  0  0  0  0
 23 37  1  0  0  0  0
 24 35  2  0  0  0  0
 24 44  1  0  0  0  0
 25 41  1  0  0  0  0
 25 44  2  0  0  0  0
 26 41  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 29 53  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  1  0  0  0
 35 37  1  0  0  0  0
 37 41  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 42  1  0  0  0  0
 38 43  1  0  0  0  0
 39 45  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 49 50  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0087641

> <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=C(N)N=CN=C12)C(O)C(=O)NCCC(=O)NCCSC(=O)CCN

> <INCHI_IDENTIFIER>
InChI=1S/C24H41N8O17P3S/c1-24(2,19(36)22(37)28-6-4-14(33)27-7-8-53-15(34)3-5-25)10-46-52(43,44)49-51(41,42)45-9-13-18(48-50(38,39)40)17(35)23(47-13)32-12-31-16-20(26)29-11-30-21(16)32/h11-13,17-19,23,35-36H,3-10,25H2,1-2H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t13-,17-,18-,19?,23-/m1/s1

> <INCHI_KEY>
RUWSXZUPLIXLGD-UXYNFSPESA-N

> <FORMULA>
C24H41N8O17P3S

> <MOLECULAR_WEIGHT>
838.612

> <EXACT_MASS>
838.152322152

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
73.36421037923606

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-{[({[(3-{[2-({2-[(3-aminopropanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]methyl}-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.90

> <JCHEM_LOGP>
-8.868090544181157

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.8334045053773549

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479614082437

> <JCHEM_PKA_STRONGEST_BASIC>
9.339691730236705

> <JCHEM_POLAR_SURFACE_AREA>
389.64999999999986

> <JCHEM_REFRACTIVITY>
180.26710000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-2-({[(3-{[2-({2-[(3-aminopropanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl)oxy(hydroxy)phosphoryl]oxy}methyl)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0      45.042  -8.130   0.000  0.00  0.00           S+0
HETATM    2  P   UNK     0      20.259  -7.511   0.000  0.00  0.00           P+0
HETATM    3  P   UNK     0      25.064  -9.421   0.000  0.00  0.00           P+0
HETATM    4  P   UNK     0      27.717  -9.147   0.000  0.00  0.00           P+0
HETATM    5  O   UNK     0      21.161 -12.138   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      19.226  -8.654   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      17.252 -11.361   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      23.816 -10.324   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      21.291  -6.369   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      19.116  -6.479   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      26.311  -8.518   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      29.123  -9.775   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      21.401  -8.544   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      25.967 -10.668   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      33.340 -11.662   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      24.161  -8.173   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      28.346  -7.741   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      27.088 -10.552   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      34.271  -7.695   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      39.578  -7.147   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      46.607 -10.291   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0      19.217 -14.075   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0      19.217 -16.554   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0      16.426 -13.775   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0      15.092 -16.085   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0      16.426 -18.395   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0      35.835  -9.856   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0      41.142  -9.307   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0      50.349  -7.581   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      19.699 -10.120   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      18.792 -11.364   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      21.163 -10.598   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      19.695 -12.611   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      22.411  -9.695   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      17.759 -14.545   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      20.115 -15.315   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      17.759 -16.085   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      31.776  -9.501   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      33.182 -10.130   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      30.370  -8.872   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      16.426 -16.855   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      32.405  -8.095   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      31.147 -10.907   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      15.092 -14.545   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      34.429  -9.227   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      37.083  -8.953   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      38.488  -9.582   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      39.736  -8.678   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      42.389  -8.404   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      43.795  -9.033   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      46.448  -8.759   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      47.696  -7.856   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      49.101  -8.485   0.000  0.00  0.00           C+0
CONECT    1   50   51                                                       
CONECT    2    6    9   10   13                                             
CONECT    3    8   11   14   16                                             
CONECT    4   11   12   17   18                                             
CONECT    5   32   33                                                       
CONECT    6    2   30                                                       
CONECT    7   31                                                            
CONECT    8    3   34                                                       
CONECT    9    2                                                            
CONECT   10    2                                                            
CONECT   11    3    4                                                       
CONECT   12    4   40                                                       
CONECT   13    2                                                            
CONECT   14    3                                                            
CONECT   15   39                                                            
CONECT   16    3                                                            
CONECT   17    4                                                            
CONECT   18    4                                                            
CONECT   19   45                                                            
CONECT   20   48                                                            
CONECT   21   51                                                            
CONECT   22   33   35   36                                                  
CONECT   23   36   37                                                       
CONECT   24   35   44                                                       
CONECT   25   41   44                                                       
CONECT   26   41                                                            
CONECT   27   45   46                                                       
CONECT   28   48   49                                                       
CONECT   29   53                                                            
CONECT   30    6   31   32                                                  
CONECT   31    7   30   33                                                  
CONECT   32    5   30   34                                                  
CONECT   33    5   22   31                                                  
CONECT   34    8   32                                                       
CONECT   35   22   24   37                                                  
CONECT   36   22   23                                                       
CONECT   37   23   35   41                                                  
CONECT   38   39   40   42   43                                             
CONECT   39   15   38   45                                                  
CONECT   40   12   38                                                       
CONECT   41   25   26   37                                                  
CONECT   42   38                                                            
CONECT   43   38                                                            
CONECT   44   24   25                                                       
CONECT   45   19   27   39                                                  
CONECT   46   27   47                                                       
CONECT   47   46   48                                                       
CONECT   48   20   28   47                                                  
CONECT   49   28   50                                                       
CONECT   50    1   49                                                       
CONECT   51    1   21   52                                                  
CONECT   52   51   53                                                       
CONECT   53   29   52                                                       
MASTER        0    0    0    0    0    0    0    0   53    0  110    0
END

View in JSmol

Synonyms

Value	Source
b-Alanyl-CoA	Generator
Β-alanyl-CoA	Generator
beta-Alanyl-coenzyme A	HMDB
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)-N-[2-({2-[(3-aminopropanoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanimidate	HMDB
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)-N-[2-({2-[(3-aminopropanoyl)sulphanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanimidate	HMDB
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)-N-[2-({2-[(3-aminopropanoyl)sulphanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanimidic acid	HMDB

Chemical Formula

C₂₄H₄₁N₈O₁₇P₃S

Average Mass

838.6120 Da

Monoisotopic Mass

838.15232 Da

IUPAC Name

{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-{[({[(3-{[2-({2-[(3-aminopropanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]methyl}-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

Traditional Name

[(2R,3S,4R,5R)-2-({[(3-{[2-({2-[(3-aminopropanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl)oxy(hydroxy)phosphoryl]oxy}methyl)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl]oxyphosphonic 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=C(N)N=CN=C12)C(O)C(=O)NCCC(=O)NCCSC(=O)CCN

InChI Identifier

InChI=1S/C24H41N8O17P3S/c1-24(2,19(36)22(37)28-6-4-14(33)27-7-8-53-15(34)3-5-25)10-46-52(43,44)49-51(41,42)45-9-13-18(48-50(38,39)40)17(35)23(47-13)32-12-31-16-20(26)29-11-30-21(16)32/h11-13,17-19,23,35-36H,3-10,25H2,1-2H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t13-,17-,18-,19?,23-/m1/s1

InChI Key

RUWSXZUPLIXLGD-UXYNFSPESA-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
Pentose phosphate
Pentose-5-phosphate
Ribonucleoside 3'-phosphate
Beta amino acid or derivatives
Glycosyl compound
N-glycosyl compound
Pentose monosaccharide
Organic pyrophosphate
6-aminopurine
Monosaccharide phosphate
Purine
Imidazopyrimidine
Aminopyrimidine
Monoalkyl phosphate
Monosaccharide
N-acyl-amine
Pyrimidine
Fatty amide
N-substituted imidazole
Organic phosphoric acid derivative
Alkyl phosphate
Imidolactam
Phosphoric acid ester
Azole
Imidazole
Tetrahydrofuran
Heteroaromatic compound
Carbothioic s-ester
Carboxamide group
Thiocarboxylic acid ester
Secondary carboxylic acid amide
Amino acid or derivatives
Secondary alcohol
Oxacycle
Sulfenyl compound
Carboxylic acid derivative
Azacycle
Thiocarboxylic acid or derivatives
Organoheterocyclic compound
Alcohol
Organic oxide
Organic nitrogen compound
Organic oxygen compound
Organonitrogen compound
Carbonyl group
Organopnictogen compound
Primary amine
Amine
Organosulfur compound
Organooxygen compound
Primary aliphatic amine
Hydrocarbon derivative
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	-0.9	ALOGPS
logP	-8.9	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	0.83	ChemAxon
pKa (Strongest Basic)	9.34	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	389.65 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	180.27 m³·mol⁻¹	ChemAxon
Polarizability	73.36 Å³	ChemAxon
Number of Rings	3	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

HMDB0006805

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB024091

KNApSAcK ID

Not Available

Chemspider ID

388774

KEGG Compound ID

C02335

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

439708

PDB ID

Not Available

ChEBI ID

15507

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for beta-Alanyl-CoA (NP0087641)

MOL for NP0087641 (beta-Alanyl-CoA)

3D MOL for NP0087641 (beta-Alanyl-CoA)

3D SDF for NP0087641 (beta-Alanyl-CoA)

3D-SDF for NP0087641 (beta-Alanyl-CoA)

PDB for NP0087641 (beta-Alanyl-CoA)

3D PDB for NP0087641 (beta-Alanyl-CoA)

SMILES for NP0087641 (beta-Alanyl-CoA)

INCHI for NP0087641 (beta-Alanyl-CoA)

Structure for NP0087641 (beta-Alanyl-CoA)

3D Structure for NP0087641 (beta-Alanyl-CoA)