NP-MRD: Showing NP-Card for E-Phenylitaconyl-CoA (NP0091985)

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Record Information

Version

2.0

Created at

2022-05-11 18:53:56 UTC

Updated at

2022-05-11 18:53:56 UTC

NP-MRD ID

NP0091985

Secondary Accession Numbers

None

Natural Product Identification

Common Name

E-Phenylitaconyl-CoA

Description

E-Phenylitaconyl-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. E-Phenylitaconyl-CoA is a strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02251207342D          

 66 69  0  0  1  0            999 V2000
    1.5234    0.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8893    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2552    1.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1499    1.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4633    0.7171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2761    1.0830    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6420    0.3436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0898    1.8224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0155    1.4489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7021    0.9915    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2447    0.3049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1595    1.6781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3887    0.5341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1281    0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8147    0.4426    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8483   -0.3817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6426   -0.6045    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1000    0.0821    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9243    0.1156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5883    0.7293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8112    1.5236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2347    2.1137    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6445    1.5372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8248    2.6902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6582    2.7039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9292   -1.3781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7236   -1.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7571   -2.4253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9835   -2.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4718   -2.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6555   -2.1842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3509   -2.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8625   -3.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6788   -3.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1905   -4.1258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6287    0.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6815   -0.3807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3153    0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2625    1.7233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0547    0.5341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7413    0.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4807    0.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1673    1.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1145    1.9063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9068    0.7171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5934    1.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3328    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0194    1.2659    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7588    0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8116    0.0767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4454    1.3574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3926    2.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6531    2.5466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9665    2.0893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6003    3.3700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1848    0.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2376    0.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9770   -0.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0298   -1.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3432   -1.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6038   -1.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5510   -0.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3360   -0.4580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5106   -0.7447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3225    0.7712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4869    1.2666    0.0000 H   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 17 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
  2 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  2  0  0  0  0
 51 56  2  0  0  0  0
 56 57  1  4  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 57 62  1  0  0  0  0
 15 63  1  6  0  0  0
 17 64  1  6  0  0  0
 18 65  1  1  0  0  0
 20 66  1  1  0  0  0
M  END

     RDKit          3D

106109  0  0  0  0  0  0  0  0999 V2000
   -0.4468    0.7967    1.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8478    1.8100    0.5514 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1289    3.1176    0.8489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3440    2.0455    0.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7738    2.9559   -0.3322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4426    3.1728   -0.2467 P   0  0  1  0  0  5  0  0  0  0  0  0
   -5.0431    2.6143    1.0280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7550    4.8595   -0.1769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2832    2.5896   -1.5517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4628    0.9392   -1.6425 P   0  0  2  0  0  5  0  0  0  0  0  0
   -4.1302    0.2007   -1.8080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3014    0.6289   -3.1137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3872    0.2518   -0.4379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7155   -0.5331    0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6391   -1.1208    1.5185 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2779   -0.1480    2.2191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6104   -0.3890    2.3481 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3503    0.6059    1.5984 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8425    1.7395    1.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8368    2.3928    0.4645 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9812    1.6920    0.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2692    1.8755    0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6005    3.0540   -0.6073 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1788    0.9474    0.4421 N   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.6192   -0.3385    1.5625 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6705    0.5578    1.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8579   -1.8034    1.8339 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8544   -2.6325    2.9473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6850   -1.9815    0.9347 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3232   -3.2792    0.6949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4282   -3.8561   -0.8406 P   0  0  2  0  0  5  0  0  0  0  0  0
   -7.7746   -5.3246   -0.9293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8904   -3.6998   -1.5704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4886   -2.9611   -1.8392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978    1.2973   -0.8260 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8527    2.2386   -1.7936 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8881    0.8175   -0.9510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3024   -0.0726   -0.1841 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7555    1.3543   -1.9320 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1159    0.9075   -2.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9476    1.1165   -0.8437 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3364    0.6430   -1.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6700    0.2113   -2.1917 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2591    0.6741    0.0117 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6214    0.2089   -0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4303    0.3113    1.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1259   -0.2895    0.7544 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.1304   -2.0135    0.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9735   -2.5847    0.3483 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2970   -2.7895    0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5054   -2.3541    0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9751   -1.0081    0.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6189    0.0325   -0.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0518    1.3117   -0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8698    1.5977    0.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2189    0.5469    1.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8020   -0.7404    1.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0972   -4.2790   -0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4756   -4.8726    0.9882 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1843   -4.2112    2.0246 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0335    3.2004    1.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9362    5.1640    0.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8469   -0.1086    0.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3395   -1.4251   -0.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.9418   -0.2893    3.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2692   -3.5088    2.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9799   -1.5425   -0.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2536   -4.2737   -1.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3467   -3.4314   -1.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1564    0.4036   -1.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7275    2.0441   -2.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4327    2.1146   -2.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6258    1.4141   -2.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1451   -0.1935   -2.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5177    0.5332   -0.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0270    2.1998   -0.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9556    1.0346    0.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02251207342D          

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 36 37  1  0  0  0  0
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 20 66  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0091985

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]1(COP(O)(=O)OP(O)(=O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(=O)C(CC(O)=O)=CC2=CC=CC=C2)O[C@@]([H])(N2C=NC3=C2N=CN=C3N)[C@]([H])(O)[C@]1([H])OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H44N7O19P3S/c1-32(2,26(44)29(45)35-9-8-21(40)34-10-11-62-31(46)19(13-22(41)42)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(43)30(56-20)39-17-38-23-27(33)36-16-37-28(23)39/h3-7,12,16-17,20,24-26,30,43-44H,8-11,13-15H2,1-2H3,(H,34,40)(H,35,45)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/t20-,24-,25-,26?,30-/m1/s1

> <INCHI_KEY>
CIZCKPNGZPENDV-BOJFXZHGSA-N

> <FORMULA>
C32H44N7O19P3S

> <MOLECULAR_WEIGHT>
955.714

> <EXACT_MASS>
955.162552487

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
84.88963759439504

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.28

> <JCHEM_LOGP>
-4.865260629800858

> <ALOGPS_LOGS>
-2.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.8310054835838585

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8249897615650523

> <JCHEM_PKA_STRONGEST_BASIC>
4.992105908746032

> <JCHEM_POLAR_SURFACE_AREA>
400.9299999999999

> <JCHEM_REFRACTIVITY>
213.24770000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.52e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-FEB-12         0                                  
HETATM    1  C   UNK     0       2.844   0.129   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.527   1.509   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.210   2.890   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.146   2.192   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.865   1.339   0.000  0.00  0.00           O+0
HETATM    6  P   UNK     0      -0.515   2.022   0.000  0.00  0.00           P+0
HETATM    7  O   UNK     0      -1.198   0.641   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.168   3.402   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -1.896   2.705   0.000  0.00  0.00           O+0
HETATM   10  P   UNK     0      -3.177   1.851   0.000  0.00  0.00           P+0
HETATM   11  O   UNK     0      -2.323   0.569   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -4.031   3.132   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -4.459   0.997   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -5.839   1.680   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -7.121   0.826   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -7.183  -0.713   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -8.666  -1.128   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -9.520   0.153   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0     -11.059   0.216   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -8.565   1.361   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -8.981   2.844   0.000  0.00  0.00           O+0
HETATM   22  P   UNK     0      -7.905   3.946   0.000  0.00  0.00           P+0
HETATM   23  O   UNK     0      -6.803   2.869   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -9.006   5.022   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -6.829   5.047   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0      -9.201  -2.572   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0     -10.684  -2.989   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0     -10.747  -4.527   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      -9.303  -5.062   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.347  -3.854   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      -6.824  -4.077   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      -6.255  -5.508   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      -7.210  -6.716   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      -8.734  -6.493   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      -9.689  -7.701   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0       4.907   0.826   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       5.005  -0.711   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       6.189   1.680   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       6.090   3.217   0.000  0.00  0.00           O+0
HETATM   40  N   UNK     0       7.569   0.997   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0       8.850   1.851   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.231   1.168   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.512   2.022   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      11.414   3.558   0.000  0.00  0.00           O+0
HETATM   45  N   UNK     0      12.893   1.339   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0      14.174   2.192   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      15.555   1.509   0.000  0.00  0.00           C+0
HETATM   48  S   UNK     0      16.836   2.363   0.000  0.00  0.00           S+0
HETATM   49  C   UNK     0      18.216   1.680   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      18.315   0.143   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      19.498   2.534   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      19.400   4.071   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      18.019   4.754   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      16.737   3.900   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      17.921   6.291   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      20.878   1.851   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      20.977   0.314   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      22.357  -0.369   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      22.456  -1.906   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      21.174  -2.760   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      19.794  -2.077   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      19.695  -0.540   0.000  0.00  0.00           C+0
HETATM   63  H   UNK     0      -6.227  -0.855   0.000  0.00  0.00           H+0
HETATM   64  H   UNK     0     -10.286  -1.390   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0      -9.935   1.440   0.000  0.00  0.00           H+0
HETATM   66  H   UNK     0     -10.242   2.364   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3    4   36                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6   10                                                       
CONECT   10    9   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20   63                                             
CONECT   16   15   17                                                       
CONECT   17   16   18   26   64                                             
CONECT   18   17   19   20   65                                             
CONECT   19   18                                                            
CONECT   20   18   15   21   66                                             
CONECT   21   20   22                                                       
CONECT   22   21   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22                                                            
CONECT   26   17   27   30                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   26   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   29   35                                                  
CONECT   35   34                                                            
CONECT   36    2   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   56                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53                                                            
CONECT   56   51   57                                                       
CONECT   57   56   58   62                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   57                                                       
CONECT   63   15                                                            
CONECT   64   17                                                            
CONECT   65   18                                                            
CONECT   66   20                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  138    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₄N₇O₁₉P₃S

Average Mass

955.7140 Da

Monoisotopic Mass

955.16255 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

[H][C@]1(COP(O)(=O)OP(O)(=O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(=O)C(CC(O)=O)=CC2=CC=CC=C2)O[C@@]([H])(N2C=NC3=C2N=CN=C3N)[C@]([H])(O)[C@]1([H])OP(O)(O)=O

InChI Identifier

InChI=1S/C32H44N7O19P3S/c1-32(2,26(44)29(45)35-9-8-21(40)34-10-11-62-31(46)19(13-22(41)42)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(43)30(56-20)39-17-38-23-27(33)36-16-37-28(23)39/h3-7,12,16-17,20,24-26,30,43-44H,8-11,13-15H2,1-2H3,(H,34,40)(H,35,45)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/t20-,24-,25-,26?,30-/m1/s1

InChI Key

CIZCKPNGZPENDV-BOJFXZHGSA-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 diphosphate
Purine ribonucleoside bisphosphate
Purine ribonucleoside 3',5'-bisphosphate
Ribonucleoside 3'-phosphate
Pentose-5-phosphate
Pentose phosphate
Cinnamic acid or derivatives
N-glycosyl compound
Glycosyl compound
Beta amino acid or derivatives
Pentose monosaccharide
Organic pyrophosphate
Monosaccharide phosphate
6-aminopurine
Purine
Imidazopyrimidine
Monoalkyl phosphate
Thia fatty acid
Hydroxy fatty acid
Aminopyrimidine
Imidolactam
Benzenoid
Alkyl phosphate
Pyrimidine
Phosphoric acid ester
Organic phosphoric acid derivative
N-substituted imidazole
N-acyl-amine
Monosaccharide
Fatty amide
Monocyclic benzene moiety
Heteroaromatic compound
Tetrahydrofuran
Imidazole
Azole
Amino acid
Carbothioic s-ester
Thiocarboxylic acid ester
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Amino acid or derivatives
Oxacycle
Azacycle
Organoheterocyclic compound
Sulfenyl compound
Thiocarboxylic acid or derivatives
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
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	0.28	ALOGPS
logP	-4.9	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.99	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	24	ChemAxon
Refractivity	213.25 m³·mol⁻¹	ChemAxon
Polarizability	84.89 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

FDB028867

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

442447

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for E-Phenylitaconyl-CoA (NP0091985)

MOL for NP0091985 (E-Phenylitaconyl-CoA)

3D MOL for NP0091985 (E-Phenylitaconyl-CoA)

3D SDF for NP0091985 (E-Phenylitaconyl-CoA)

3D-SDF for NP0091985 (E-Phenylitaconyl-CoA)

PDB for NP0091985 (E-Phenylitaconyl-CoA)

3D PDB for NP0091985 (E-Phenylitaconyl-CoA)

SMILES for NP0091985 (E-Phenylitaconyl-CoA)

INCHI for NP0091985 (E-Phenylitaconyl-CoA)

Structure for NP0091985 (E-Phenylitaconyl-CoA)

3D Structure for NP0091985 (E-Phenylitaconyl-CoA)