NP-MRD: Showing NP-Card for 2-Succinylbenzoyl-CoA (NP0062918)

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Record Information

Version

2.0

Created at

2022-04-28 07:26:48 UTC

Updated at

2022-04-28 07:26:48 UTC

NP-MRD ID

NP0062918

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-Succinylbenzoyl-CoA

Description

4-{2-[({2-[(3-{[(2R)-4-({[({[(2S,3S,4R,5S)-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]phenyl}-4-oxobutanoic acid 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. 2-Succinylbenzoyl-CoA is found in Escherichia coli. Based on a literature review very few articles have been published on 4-{2-[({2-[(3-{[(2R)-4-({[({[(2S,3S,4R,5S)-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]phenyl}-4-oxobutanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282209262D          

 63 66  0  0  1  0            999 V2000
   -0.0437   -7.6529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1299   -8.4734    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9369   -8.6449    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3494   -7.9304    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7973   -7.3173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1699   -7.8442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5824   -7.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3893   -7.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4756   -8.1217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7219   -8.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9414   -6.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6864   -5.9035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8795   -5.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3274   -6.3451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7483   -6.8597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2724   -9.3986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4832   -9.0254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3117   -9.8324    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4953   -9.6608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1186  -10.0039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401  -10.6393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6708   -7.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3853   -7.6529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0997   -7.2404    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    2.5122   -7.9548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8142   -6.8279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5287   -7.2404    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    3.1162   -7.9548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9412   -6.5259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2432   -7.6529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9576   -7.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6721   -7.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3866   -8.0654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1010   -7.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1010   -6.8279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8155   -8.0654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5300   -7.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2444   -8.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9589   -7.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9589   -6.8279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6734   -8.0654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3879   -7.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1023   -8.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8168   -7.6529    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.5313   -8.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5313   -8.8904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2457   -7.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2457   -6.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9602   -6.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6747   -6.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6747   -7.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9602   -8.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9602   -8.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2457   -9.3029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6747   -9.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3892   -8.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1036   -9.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8181   -8.8904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1036  -10.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3866   -8.8904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2596   -8.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0846   -6.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6872   -6.5259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  6 10  1  0  0  0  0
  8 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  7 14  2  0  0  0  0
 11 15  1  0  0  0  0
  3 16  1  1  0  0  0
  2 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
  1 22  1  1  0  0  0
 22 23  1  0  0  0  0
 24 23  1  6  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 27 26  1  1  0  0  0
 27 28  2  0  0  0  0
 27 29  1  6  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 47 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 57 59  1  0  0  0  0
 33 60  1  6  0  0  0
 32 61  1  0  0  0  0
 32 62  1  0  0  0  0
 24 63  1  1  0  0  0
M  END

     RDKit          3D

107110  0  0  0  0  0  0  0  0999 V2000
    0.9419   -2.7444    2.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9762   -2.0818    1.3439 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6683   -3.1393    0.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0454   -0.9938    1.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1854   -0.3013    0.1761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3078    0.9265    0.1991 P   0  0  2  0  0  5  0  0  0  0  0  0
   -1.7300    1.2795   -1.2137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6028    2.3054    0.9052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7209    0.5435    1.0519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7895    1.8652    0.9688 P   0  0  1  0  0  5  0  0  0  0  0  0
   -4.5652    1.9538    2.2679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9189    3.2920    0.6837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9058    1.6673   -0.2865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7460    0.5942    0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7328    0.4035   -1.0506 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5402    1.4716   -1.3159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7941    1.0300   -1.6524 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.7098    1.3933   -0.5874 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4368    1.8421    0.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5826    2.0577    1.3106 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6138    1.7419    0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9846    1.7622    0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5126    2.1982    1.8708 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7800    1.3742   -0.4005 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1940    0.9739   -1.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8703    0.9438   -1.7092 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0724    1.3246   -0.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7410   -0.4763   -1.8305 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.9223   -1.1035   -1.4515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6161   -0.8007   -0.8409 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1546   -0.7344    0.4207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9654   -2.1667    1.2927 P   0  0  2  0  0  5  0  0  0  0  0  0
   -6.6192   -2.0927    1.9829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0719   -3.4780    0.2528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1400   -2.2772    2.5311 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133   -1.6072    1.1987 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2050   -2.7826    1.2857 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6821   -1.0261   -0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1396   -1.7891   -1.0554 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    0.3217   -0.4276 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5304    1.1813   -1.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7860    1.5495   -2.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5904    0.5856   -2.8849 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2419   -0.5516   -3.2354 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9455    1.0196   -3.2122 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8249    0.1437   -3.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2019   -1.0630   -3.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1457   -0.7108   -1.6492 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3626    0.0151   -0.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0656   -0.0321   -0.2808 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9269    0.6902    0.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0439    1.4066    1.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5361    2.1652    2.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8838    2.2374    2.9626 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7651    1.5568    2.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2690    0.7588    1.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2683   -0.0515    0.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0721   -1.0050   -0.3360 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7183    0.2709    0.6627 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5950   -0.6885   -0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3940   -2.0776    0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5976   -2.3100    1.3155 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0799   -3.1351   -0.2026 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7082   -2.2967    3.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0462   -3.8304    2.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0744   -2.5624    3.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3341   -3.5776    0.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174   -3.9650    0.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7032   -2.7445   -0.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2877   -0.2495    2.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0375   -1.3536    1.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6231    3.0824    0.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3146    4.0478    1.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2453    0.7827    1.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1018   -0.3030    0.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1620    0.1888   -2.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0805    1.5363   -2.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4259    2.0096    1.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5817    3.2169    2.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8245    1.5338    2.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8888    0.6736   -2.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4581   -0.6895   -2.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3330   -1.5396   -2.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1358   -1.7639   -1.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1331   -3.7397    0.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0326   -2.2408    2.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7328   -0.9148    1.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3265   -3.1884    0.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0916    0.8492    0.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0002    2.1588   -1.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8353    0.7469   -2.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5008    2.3510   -2.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4493    2.1706   -1.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
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 60105  1  0
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 63107  1  0
M  END


  Mrv1652304282209262D          

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  9 10  2  0  0  0  0
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 57 59  1  0  0  0  0
 33 60  1  6  0  0  0
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 32 62  1  0  0  0  0
 24 63  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0062918

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)(CO[P@@](O)(=O)O[P@](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@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CC=CC=C1C(=O)CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H44N7O20P3S/c1-32(2,26(45)29(46)35-10-9-21(41)34-11-12-63-31(47)18-6-4-3-5-17(18)19(40)7-8-22(42)43)14-56-62(53,54)59-61(51,52)55-13-20-25(58-60(48,49)50)24(44)30(57-20)39-16-38-23-27(33)36-15-37-28(23)39/h3-6,15-16,20,24-26,30,44-45H,7-14H2,1-2H3,(H,34,41)(H,35,46)(H,42,43)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/t20-,24+,25+,26-,30-/m0/s1

> <INCHI_KEY>
AVOVYFCDODUXLY-OECSZTPTSA-N

> <FORMULA>
C32H44N7O20P3S

> <MOLECULAR_WEIGHT>
971.71

> <EXACT_MASS>
971.157469013

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
87.98674807873176

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(2-{[(2-{3-[(2R)-3-[({[({[(2S,3S,4R,5S)-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}phenyl)-4-oxobutanoic acid

> <ALOGPS_LOGP>
0.11

> <JCHEM_LOGP>
-4.445504808383426

> <ALOGPS_LOGS>
-2.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.8920767510005239

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8202410220741636

> <JCHEM_PKA_STRONGEST_BASIC>
4.14492279970951

> <JCHEM_POLAR_SURFACE_AREA>
417.9999999999999

> <JCHEM_REFRACTIVITY>
214.17460000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.66e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2-{[(2-{3-[(2R)-3-{[({[(2S,3S,4R,5S)-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}phenyl)-4-oxobutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -0.082 -14.285   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.242 -15.817   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.749 -16.137   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.519 -14.803   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.488 -13.659   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      -4.050 -14.642   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -4.820 -13.309   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.327 -13.629   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -6.488 -15.161   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -5.081 -15.787   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.357 -12.485   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -6.881 -11.020   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -5.375 -10.700   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -4.345 -11.844   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0      -8.864 -12.805   0.000  0.00  0.00           N+0
HETATM   16  O   UNK     0      -2.375 -17.544   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       0.902 -16.847   0.000  0.00  0.00           O+0
HETATM   18  P   UNK     0       0.582 -18.354   0.000  0.00  0.00           P+0
HETATM   19  O   UNK     0      -0.925 -18.034   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       2.088 -18.674   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       0.262 -19.860   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.252 -13.515   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.586 -14.285   0.000  0.00  0.00           O+0
HETATM   24  P   UNK     0       3.920 -13.515   0.000  0.00  0.00           P+0
HETATM   25  O   UNK     0       4.690 -14.849   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       5.253 -12.745   0.000  0.00  0.00           O+0
HETATM   27  P   UNK     0       6.587 -13.515   0.000  0.00  0.00           P+0
HETATM   28  O   UNK     0       5.817 -14.849   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       7.357 -12.182   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       7.921 -14.285   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       9.254 -13.515   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.588 -14.285   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.922 -15.055   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.255 -14.285   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      13.255 -12.745   0.000  0.00  0.00           O+0
HETATM   36  N   UNK     0      14.589 -15.055   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      15.923 -14.285   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.256 -15.055   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      18.590 -14.285   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      18.590 -12.745   0.000  0.00  0.00           O+0
HETATM   41  N   UNK     0      19.924 -15.055   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      21.257 -14.285   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      22.591 -15.055   0.000  0.00  0.00           C+0
HETATM   44  S   UNK     0      23.925 -14.285   0.000  0.00  0.00           S+0
HETATM   45  C   UNK     0      25.258 -15.055   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      25.258 -16.595   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      26.592 -14.285   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      26.592 -12.745   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      27.926 -11.975   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      29.259 -12.745   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      29.259 -14.285   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      27.926 -15.055   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      27.926 -16.595   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      26.592 -17.365   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      29.259 -17.365   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      30.593 -16.595   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      31.927 -17.365   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      33.260 -16.595   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      31.927 -18.905   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      11.922 -16.595   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       9.818 -15.619   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      11.358 -12.952   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0       3.150 -12.182   0.000  0.00  0.00           O+0
CONECT    1    2    5   22                                                  
CONECT    2    1    3   17                                                  
CONECT    3    2    4   16                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4    1                                                       
CONECT    6    4    7   10                                                  
CONECT    7    6    8   14                                                  
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    6                                                       
CONECT   11    8   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    7                                                       
CONECT   15   11                                                            
CONECT   16    3                                                            
CONECT   17    2   18                                                       
CONECT   18   17   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18                                                            
CONECT   22    1   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26   63                                             
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   61   62                                             
CONECT   33   32   34   60                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   52                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   47   53                                                  
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57                                                            
CONECT   60   33                                                            
CONECT   61   32                                                            
CONECT   62   32                                                            
CONECT   63   24                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  132    0
END

View in JSmol

Synonyms

Value	Source
4-{2-[({2-[(3-{[(2R)-4-({[({[(2S,3S,4R,5S)-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]phenyl}-4-oxobutanoate	Generator
4-{2-[({2-[(3-{[(2R)-4-({[({[(2S,3S,4R,5S)-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]phenyl}-4-oxobutanoate	Generator
4-{2-[({2-[(3-{[(2R)-4-({[({[(2S,3S,4R,5S)-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]phenyl}-4-oxobutanoic acid	Generator

Chemical Formula

C₃₂H₄₄N₇O₂₀P₃S

Average Mass

971.7100 Da

Monoisotopic Mass

971.15747 Da

IUPAC Name

4-(2-{[(2-{3-[(2R)-3-[({[({[(2S,3S,4R,5S)-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}phenyl)-4-oxobutanoic acid

Traditional Name

4-(2-{[(2-{3-[(2R)-3-{[({[(2S,3S,4R,5S)-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}phenyl)-4-oxobutanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)(CO[P@@](O)(=O)O[P@](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@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CC=CC=C1C(=O)CCC(O)=O

InChI Identifier

InChI=1S/C32H44N7O20P3S/c1-32(2,26(45)29(46)35-10-9-21(41)34-11-12-63-31(47)18-6-4-3-5-17(18)19(40)7-8-22(42)43)14-56-62(53,54)59-61(51,52)55-13-20-25(58-60(48,49)50)24(44)30(57-20)39-16-38-23-27(33)36-15-37-28(23)39/h3-6,15-16,20,24-26,30,44-45H,7-14H2,1-2H3,(H,34,41)(H,35,46)(H,42,43)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/t20-,24+,25+,26-,30-/m0/s1

InChI Key

AVOVYFCDODUXLY-OECSZTPTSA-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
Escherichia coli	Bacteria	KNApSAcK

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 diphosphate
Purine ribonucleoside bisphosphate
Purine ribonucleoside 3',5'-bisphosphate
Ribonucleoside 3'-phosphate
Pentose-5-phosphate
Pentose phosphate
Alkyl-phenylketone
N-glycosyl compound
Glycosyl compound
Butyrophenone
Pentose monosaccharide
Organic pyrophosphate
Monosaccharide phosphate
6-aminopurine
Phenylketone
Thiobenzoic acid or derivatives
Purine
Imidazopyrimidine
Benzoic acid or derivatives
Aryl alkyl ketone
Aryl ketone
Gamma-keto acid
Benzoyl
Monoalkyl phosphate
Aminopyrimidine
Imidolactam
Benzenoid
Alkyl phosphate
Pyrimidine
Phosphoric acid ester
Organic phosphoric acid derivative
N-substituted imidazole
Monosaccharide
Keto acid
Monocyclic benzene moiety
Heteroaromatic compound
Tetrahydrofuran
Imidazole
Azole
Amino acid
Carbothioic s-ester
Thiocarboxylic acid ester
Secondary alcohol
Ketone
Amino acid or derivatives
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Sulfenyl compound
Thiocarboxylic acid or derivatives
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
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	0.11	ALOGPS
logP	-4.4	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.14	ChemAxon
Physiological Charge	-5	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	418 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	214.17 m³·mol⁻¹	ChemAxon
Polarizability	87.99 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163103425

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 2-Succinylbenzoyl-CoA (NP0062918)

MOL for NP0062918 (2-Succinylbenzoyl-CoA)

3D MOL for NP0062918 (2-Succinylbenzoyl-CoA)

3D SDF for NP0062918 (2-Succinylbenzoyl-CoA)

3D-SDF for NP0062918 (2-Succinylbenzoyl-CoA)

PDB for NP0062918 (2-Succinylbenzoyl-CoA)

3D PDB for NP0062918 (2-Succinylbenzoyl-CoA)

SMILES for NP0062918 (2-Succinylbenzoyl-CoA)

INCHI for NP0062918 (2-Succinylbenzoyl-CoA)

Structure for NP0062918 (2-Succinylbenzoyl-CoA)

3D Structure for NP0062918 (2-Succinylbenzoyl-CoA)