NP-MRD: Showing NP-Card for (R)-Benzylsuccinyl-CoA (NP0091935)

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Record Information

Version

2.0

Created at

2022-05-11 18:52:30 UTC

Updated at

2022-05-11 18:52:30 UTC

NP-MRD ID

NP0091935

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(R)-Benzylsuccinyl-CoA

Description

(R)-Benzylsuccinyl-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 (R)-Benzylsuccinyl-CoA is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02241203462D          

 62 65  0  0  1  0            999 V2000
    6.7265  -15.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7319  -14.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4383  -15.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4491  -14.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1555  -15.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8780  -14.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6006  -12.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1609  -14.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8834  -13.2112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6060  -11.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1716  -12.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3232  -11.5706    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8943  -11.5612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1770  -11.9690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4545  -13.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5574  -11.4273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1238  -12.5729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.7866  -11.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7866  -10.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8812  -13.3152    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.0533  -13.3152    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.5574  -10.1427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.0285  -10.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4530  -12.0877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8249  -12.5587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.1015   -9.9857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0872  -11.5843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5823  -13.9575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4734  -10.3711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0970  -12.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4734  -11.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7544  -11.5738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3522  -13.9860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1015   -9.1721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8686  -14.3714    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.1549  -13.9575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8686  -15.1993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4689  -13.6577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0407  -11.9877    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.3128  -11.5738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0407  -12.8156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6411  -11.2740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5991  -11.9877    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.8854  -11.5738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5991  -12.8156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1994  -11.2740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0349  -11.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7629  -11.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4623  -11.9877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1760  -11.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8897  -11.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6033  -11.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3170  -11.9877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0450  -11.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7587  -11.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4580  -11.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1717  -11.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8161  -10.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0904  -10.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7587  -12.8156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0450  -10.7602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1760  -10.7602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  8  2  0  0  0  0
  5  8  1  0  0  0  0
  9  6  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  9  7  1  1  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 17 16  1  1  0  0  0
 18 16  1  0  0  0  0
 23 16  1  0  0  0  0
 20 17  1  0  0  0  0
 24 17  1  0  0  0  0
 19 18  2  0  0  0  0
 27 18  1  0  0  0  0
 26 19  1  0  0  0  0
 22 19  1  0  0  0  0
 21 20  1  0  0  0  0
 20 33  1  6  0  0  0
 21 28  1  6  0  0  0
 25 21  1  0  0  0  0
 23 22  2  0  0  0  0
 25 24  1  0  0  0  0
 25 30  1  1  0  0  0
 34 26  1  0  0  0  0
 29 26  2  0  0  0  0
 31 27  2  0  0  0  0
 35 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 39 32  1  0  0  0  0
 36 35  1  0  0  0  0
 37 35  2  0  0  0  0
 38 35  1  0  0  0  0
 40 39  1  0  0  0  0
 41 39  2  0  0  0  0
 42 39  1  0  0  0  0
 43 40  1  0  0  0  0
 44 43  1  0  0  0  0
 45 43  2  0  0  0  0
 46 43  1  0  0  0  0
 57 44  1  0  0  0  0
 48 47  1  0  0  0  0
 12 47  1  0  0  0  0
 49 48  1  0  0  0  0
 50 49  1  0  0  0  0
 51 50  1  0  0  0  0
 62 50  2  0  0  0  0
 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
 54 53  1  0  0  0  0
 55 54  1  0  0  0  0
 61 54  2  0  0  0  0
 56 55  1  0  0  0  0
 60 55  1  0  0  0  0
 57 56  1  0  0  0  0
 58 56  1  0  0  0  0
 59 56  1  0  0  0  0
M  END

     RDKit          3D

108111  0  0  0  0  0  0  0  0999 V2000
    0.9249    3.6513    1.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3130    2.4548    0.4980 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4474    2.8079   -0.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0779    2.2135   -0.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2705    1.1519   -1.2443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0947    0.8855   -2.2169 P   0  0  2  0  0  5  0  0  0  0  0  0
   -1.1896   -0.5962   -2.4795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8549    1.6494   -3.6898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4925    1.4440   -1.4266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8571    1.3830   -2.4007 P   0  0  1  0  0  5  0  0  0  0  0  0
   -4.4749    2.7696   -2.4020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3708    1.0217   -3.9874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9568    0.2315   -1.9054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7945    0.6839   -0.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7732   -0.4098   -0.4689 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6284   -0.0032    0.5255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7581   -0.8314    0.3676 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8714   -0.4546    1.1622 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8646   -0.4111    2.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0736   -0.0259    2.9618 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8707    0.1832    1.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1797    0.5785    1.7491 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9474    0.8470    2.9137 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6582    0.6837    0.4935 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9281    0.4235   -0.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.1103   -0.0880    0.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9964   -0.6409   -1.1339 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.8950   -1.5326   -1.6609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5652   -0.9430   -1.6166 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3849   -2.3420   -1.6045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8939   -2.9577   -3.0750 P   0  0  1  0  0  5  0  0  0  0  0  0
   -5.5142   -3.6083   -2.9241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9447   -4.2424   -3.4925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7930   -1.8338   -4.3060 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5365    1.2444    1.3647 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3052    0.9524    2.0377 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5104    1.5931    2.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0901    1.6654    3.6250 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8713    1.8425    2.1690 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7561    2.1723    3.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8251    1.0473    4.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040   -0.1657    3.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9093   -0.0204    2.4795 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3746   -1.4314    4.2207 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9424   -2.5939    3.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4240   -2.4386    3.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1858   -3.8459    2.6354 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8366   -3.9084    0.9071 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1170   -4.9283    0.2649 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2144   -2.7689    0.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3093   -2.0148   -0.5755 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6705   -0.8751   -1.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6564   -0.0919   -2.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1576    1.1027   -1.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1400    1.8310   -2.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6016    1.3019   -3.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1313    0.1024   -3.9805 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1751   -0.5556   -3.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3682   -1.6566    0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6582   -0.4971    0.6771 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1389   -2.6966    0.9531 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8128    4.2618    1.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2325    4.2880    0.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4540    3.2182    2.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1723    3.5073    0.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9873    1.8940   -0.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9983    3.3009   -1.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7754    2.1133    0.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1047    3.1242   -1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0755    1.0916   -4.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9568    1.5380   -4.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3133    1.5996   -1.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1037   -1.1897    0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3587   -0.5101   -2.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5098    0.6815    2.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3153    1.8044    1.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7671    2.4221    2.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2777    3.0456    3.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8760    0.7952    4.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5827    1.3635    5.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9313   -1.5165    5.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8128   -3.5042    4.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4059   -2.8037    2.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8590   -2.3205    4.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6392   -1.4938    2.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4864   -3.0938   -0.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241203462D          

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M  END
> <DATABASE_ID>
NP0091935

> <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[C@@H](CC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H46N7O19P3S/c1-32(2,26(43)29(44)35-9-8-21(40)34-10-11-62-22(41)13-19(31(45)46)12-18-6-4-3-5-7-18)15-55-61(52,53)58-60(50,51)54-14-20-25(57-59(47,48)49)24(42)30(56-20)39-17-38-23-27(33)36-16-37-28(23)39/h3-7,16-17,19-20,24-26,30,42-43H,8-15H2,1-2H3,(H,34,40)(H,35,44)(H,45,46)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/t19-,20-,24-,25-,26?,30-/m1/s1

> <INCHI_KEY>
NDCMKVRQVICKLW-DULMRFQQSA-N

> <FORMULA>
C32H46N7O19P3S

> <MOLECULAR_WEIGHT>
957.729

> <EXACT_MASS>
957.178202551

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
85.56916246563924

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-4-{[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}-2-benzyl-4-oxobutanoic acid

> <ALOGPS_LOGP>
-0.05

> <JCHEM_LOGP>
-5.031219082211175

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.8314185092763866

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8250343264159121

> <JCHEM_PKA_STRONGEST_BASIC>
5.000996192817515

> <JCHEM_POLAR_SURFACE_AREA>
400.92999999999995

> <JCHEM_REFRACTIVITY>
212.3718000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.93e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-4-({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)-2-benzyl-4-oxobutanoic 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  C   UNK     0      12.556 -28.485   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.566 -26.945   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.885 -29.263   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.905 -26.183   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.224 -28.502   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.572 -26.201   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.921 -23.900   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.234 -26.962   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.582 -24.661   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.931 -22.360   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.254 -23.882   0.000  0.00  0.00           C+0
HETATM   12  S   UNK     0      19.270 -21.598   0.000  0.00  0.00           S+0
HETATM   13  O   UNK     0      16.603 -21.581   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      15.264 -22.342   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      13.915 -24.643   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0      45.840 -21.331   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      45.031 -23.469   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      44.402 -20.905   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      44.402 -19.413   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      44.578 -24.855   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      43.033 -24.855   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      45.840 -18.933   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      46.720 -20.105   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      43.779 -22.564   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      42.606 -23.443   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      43.123 -18.640   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      43.096 -21.624   0.000  0.00  0.00           N+0
HETATM   28  O   UNK     0      42.154 -26.054   0.000  0.00  0.00           O+0
HETATM   29  N   UNK     0      41.950 -19.359   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      41.248 -22.990   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      41.950 -20.851   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      40.608 -21.604   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      45.457 -26.107   0.000  0.00  0.00           O+0
HETATM   34  N   UNK     0      43.123 -17.121   0.000  0.00  0.00           N+0
HETATM   35  P   UNK     0      40.821 -26.827   0.000  0.00  0.00           P+0
HETATM   36  O   UNK     0      39.489 -26.054   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      40.821 -28.372   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      40.075 -25.494   0.000  0.00  0.00           O+0
HETATM   39  P   UNK     0      39.276 -22.377   0.000  0.00  0.00           P+0
HETATM   40  O   UNK     0      37.917 -21.604   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      39.276 -23.922   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      38.530 -21.045   0.000  0.00  0.00           O+0
HETATM   43  P   UNK     0      36.585 -22.377   0.000  0.00  0.00           P+0
HETATM   44  O   UNK     0      35.253 -21.604   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      36.585 -23.922   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      35.839 -21.045   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      20.598 -22.377   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      21.957 -21.604   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0      23.263 -22.377   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0      24.595 -21.604   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      25.927 -22.377   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      27.259 -21.604   0.000  0.00  0.00           C+0
HETATM   53  N   UNK     0      28.592 -22.377   0.000  0.00  0.00           N+0
HETATM   54  C   UNK     0      29.951 -21.604   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      31.283 -22.377   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      32.588 -21.604   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      33.921 -22.377   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      33.257 -20.403   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      31.902 -20.452   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      31.283 -23.922   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      29.951 -20.086   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      24.595 -20.086   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    8                                                       
CONECT    5    3    8                                                       
CONECT    6    9    8                                                       
CONECT    7   10    9                                                       
CONECT    8    4    5    6                                                  
CONECT    9    6    7   11                                                  
CONECT   10    7   12   13                                                  
CONECT   11    9   14   15                                                  
CONECT   12   10   47                                                       
CONECT   13   10                                                            
CONECT   14   11                                                            
CONECT   15   11                                                            
CONECT   16   17   18   23                                                  
CONECT   17   16   20   24                                                  
CONECT   18   16   19   27                                                  
CONECT   19   18   26   22                                                  
CONECT   20   17   21   33                                                  
CONECT   21   20   28   25                                                  
CONECT   22   19   23                                                       
CONECT   23   16   22                                                       
CONECT   24   17   25                                                       
CONECT   25   21   24   30                                                  
CONECT   26   19   34   29                                                  
CONECT   27   18   31                                                       
CONECT   28   21   35                                                       
CONECT   29   26   31                                                       
CONECT   30   25   32                                                       
CONECT   31   27   29                                                       
CONECT   32   30   39                                                       
CONECT   33   20                                                            
CONECT   34   26                                                            
CONECT   35   28   36   37   38                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   35                                                            
CONECT   39   32   40   41   42                                             
CONECT   40   39   43                                                       
CONECT   41   39                                                            
CONECT   42   39                                                            
CONECT   43   40   44   45   46                                             
CONECT   44   43   57                                                       
CONECT   45   43                                                            
CONECT   46   43                                                            
CONECT   47   48   12                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   62                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55   61                                                  
CONECT   55   54   56   60                                                  
CONECT   56   55   57   58   59                                             
CONECT   57   44   56                                                       
CONECT   58   56                                                            
CONECT   59   56                                                            
CONECT   60   55                                                            
CONECT   61   54                                                            
CONECT   62   50                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  130    0
END

View in JSmol

Synonyms

Value	Source
(R)-2-Benzylsuccinyl-CoA	HMDB
(R)-2-Benzylsuccinyl-coenzyme A	HMDB
(2R)-4-({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)-2-benzyl-4-oxobutanoate	HMDB
(2R)-4-({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)-2-benzyl-4-oxobutanoate	HMDB
(2R)-4-({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)-2-benzyl-4-oxobutanoic acid	HMDB

Chemical Formula

C₃₂H₄₆N₇O₁₉P₃S

Average Mass

957.7290 Da

Monoisotopic Mass

957.17820 Da

IUPAC Name

(2R)-4-{[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}-2-benzyl-4-oxobutanoic acid

Traditional Name

(2R)-4-({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)-2-benzyl-4-oxobutanoic 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[C@@H](CC1=CC=CC=C1)C(O)=O

InChI Identifier

InChI=1S/C32H46N7O19P3S/c1-32(2,26(43)29(44)35-9-8-21(40)34-10-11-62-22(41)13-19(31(45)46)12-18-6-4-3-5-7-18)15-55-61(52,53)58-60(50,51)54-14-20-25(57-59(47,48)49)24(42)30(56-20)39-17-38-23-27(33)36-16-37-28(23)39/h3-7,16-17,19-20,24-26,30,42-43H,8-15H2,1-2H3,(H,34,40)(H,35,44)(H,45,46)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/t19-,20-,24-,25-,26?,30-/m1/s1

InChI Key

NDCMKVRQVICKLW-DULMRFQQSA-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
3-phenylpropanoic-acid
6-aminopurine
Monosaccharide phosphate
Organic pyrophosphate
Pentose monosaccharide
Purine
Imidazopyrimidine
Hydroxy fatty acid
Aminopyrimidine
Monoalkyl phosphate
Thia fatty acid
N-substituted imidazole
Organic phosphoric acid derivative
Pyrimidine
Alkyl phosphate
Benzenoid
Phosphoric acid ester
Fatty amide
N-acyl-amine
Monocyclic benzene moiety
Monosaccharide
Imidolactam
Tetrahydrofuran
Imidazole
Azole
Heteroaromatic compound
Thiocarboxylic acid ester
Carbothioic s-ester
Secondary alcohol
Secondary carboxylic acid amide
Carboxamide group
Amino acid
Amino acid or derivatives
Sulfenyl compound
Thiocarboxylic acid or derivatives
Organoheterocyclic compound
Azacycle
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Primary amine
Organosulfur compound
Carbonyl group
Organic nitrogen compound
Organic oxygen compound
Organooxygen compound
Organopnictogen compound
Organic oxide
Organonitrogen compound
Amine
Alcohol
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	-0.05	ALOGPS
logP	-5	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	0.83	ChemAxon
pKa (Strongest Basic)	5	ChemAxon
Physiological Charge	-5	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	400.93 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	212.37 m³·mol⁻¹	ChemAxon
Polarizability	85.57 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

HMDB0012129

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB028793

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C09817

BioCyc ID

BENZYLSUCCINYL-COA

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53481379

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for (R)-Benzylsuccinyl-CoA (NP0091935)

MOL for NP0091935 ((R)-Benzylsuccinyl-CoA)

3D MOL for NP0091935 ((R)-Benzylsuccinyl-CoA)

3D SDF for NP0091935 ((R)-Benzylsuccinyl-CoA)

3D-SDF for NP0091935 ((R)-Benzylsuccinyl-CoA)

PDB for NP0091935 ((R)-Benzylsuccinyl-CoA)

3D PDB for NP0091935 ((R)-Benzylsuccinyl-CoA)

SMILES for NP0091935 ((R)-Benzylsuccinyl-CoA)

INCHI for NP0091935 ((R)-Benzylsuccinyl-CoA)

Structure for NP0091935 ((R)-Benzylsuccinyl-CoA)

3D Structure for NP0091935 ((R)-Benzylsuccinyl-CoA)