NP-MRD: Showing NP-Card for caffeoyl-CoA (NP0054907)

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Record Information

Version

2.0

Created at

2022-04-28 01:06:32 UTC

Updated at

2022-04-28 01:06:32 UTC

NP-MRD ID

NP0054907

Secondary Accession Numbers

None

Natural Product Identification

Common Name

caffeoyl-CoA

Description

(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)-N-{2-[(2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-2-hydroxy-3,3-dimethylbutanimidic 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. caffeoyl-CoA is found in Arabidopsis thaliana, Capsicum annuum , Carica papaya , Dioscorea alata , Euscaphis konishii, Ilex paraguariensis , Lonicera japonica , Magnolia denudata , Magnolia liliiflora , Medicago truncatula, Ocimum sanctum , Panicum virgatum, Picea jezoensis, Populus deltoides, Populus trichocarpa, Sophora japonica and Zingiber officinale . Based on a literature review very few articles have been published on (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)-N-{2-[(2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-2-hydroxy-3,3-dimethylbutanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282203062D          

 60 63  0  0  1  0            999 V2000
  -16.3347    4.1210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7827    3.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0376    2.7233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8446    2.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3966    3.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1417    3.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6937    4.5625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -18.1503    2.8293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -18.0640    2.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2571    1.8373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9215    1.0836    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -16.1145    0.9121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0283    0.0916    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -16.7820   -0.2440    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -17.3340    0.3691    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -18.1545    0.2829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9535   -1.0510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7381   -1.3059    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9931   -0.5213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4832   -2.0905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -18.5228   -1.5608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3138   -0.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5994    0.0916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8849   -0.3209    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
  -14.2974   -1.0354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1704   -0.7334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4560   -0.3209    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
  -12.0435   -1.0354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7415    0.0916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0270   -0.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3125    0.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5981    0.5041    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8836    0.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8836   -0.7334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1691    0.5041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4547    0.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7402    0.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0257    0.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0257   -0.7334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3112    0.5041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5968    0.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8823    0.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1678    0.0916    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4534    0.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4534    1.3291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7389    0.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0244    0.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3099    0.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4045    0.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1190    0.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1190   -0.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4045   -1.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3099   -0.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4045   -1.9709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8335   -1.1459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5981    1.3291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9000   -0.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7250    0.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8685    0.3935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4724    0.3935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  1  0  0  0
 14 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
 13 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  0  0  0  0
 29 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  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 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  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 48 53  1  0  0  0  0
 52 54  1  0  0  0  0
 51 55  1  0  0  0  0
 32 56  1  1  0  0  0
 31 57  1  0  0  0  0
 31 58  1  0  0  0  0
 27 59  1  6  0  0  0
 24 60  1  1  0  0  0
M  END

     RDKit          3D

102105  0  0  0  0  0  0  0  0999 V2000
    0.5922   -2.9888    0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2635   -1.9778    0.9822 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6220   -2.8278    1.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6997   -0.8162    0.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2704   -0.0302   -0.3947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4965    1.2426   -1.2516 P   0  0  2  0  0  5  0  0  0  0  0  0
    0.1808    1.4769   -2.5867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4215    2.6492   -0.3125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0871    0.7945   -1.5106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1997    1.9159   -0.8410 P   0  0  1  0  0  5  0  0  0  0  0  0
   -3.0652    1.9867    0.6395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7648    3.4274   -1.5449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7201    1.4520   -1.3276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7373    1.8293   -0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0177    1.3963   -0.9769 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1636    1.6543   -0.2289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1139    1.2891   -1.2261 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.4558    1.4933   -0.8800 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2302    2.5415   -1.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4669    2.4615   -0.8116 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5060    1.3282   -0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5017    0.7559    0.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7814    1.3645    0.7700 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1994   -0.3897    1.3927 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9657   -0.9288    1.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9957   -0.3708    0.5795 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2579    0.7590   -0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6743   -0.0298   -1.7450 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.3648   -1.1330   -1.3597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1984   -0.0226   -1.3550 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7806   -0.9762   -0.5234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6657   -2.0800   -1.0358 P   0  0  2  0  0  5  0  0  0  0  0  0
   -4.2416   -1.6372   -0.9563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9799   -2.4265   -2.6649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7784   -3.5637   -0.2078 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463   -1.6686    2.3802 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0070   -2.8952    3.1483 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5929   -1.3274    2.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4181   -2.2144    2.8695 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0795   -0.0784    2.0518 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5231    0.1822    2.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2835   -0.7701    1.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7628   -0.5594    1.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1403    0.5015    1.8266 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6084   -1.5570    0.8338 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0299   -1.5996    0.8101 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6571   -1.5643    2.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4066   -0.0427    3.0428 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3514    1.2757    2.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1212    2.4634    2.7063 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3259    0.9740    1.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0343    1.6261   -0.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3089    0.1615   -1.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9319    1.2569   -2.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8744    1.0461   -3.3806 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6021    2.5463   -1.9542 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2239    3.6299   -2.5416 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6748    2.7147   -0.9705 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0027   -3.3835   -0.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4922   -2.4965   -0.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8489   -3.8512    0.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0655   -3.0437    0.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3189   -3.7619    1.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2278   -2.2230    1.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3747   -1.1799   -0.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3595   -0.1135    0.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2342    2.3750    0.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8878    3.3343   -2.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6504    2.9425   -0.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4303    1.3505    0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1879    1.9953   -1.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3876   -3.3222   -2.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8712   -3.3799    3.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7191    1.2407    1.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8819    0.0699    3.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9997   -1.7908    1.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9387   -0.5412    0.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0694   -2.4195    0.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3699   -0.7102    0.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4053   -2.5138    0.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7709   -1.7405    2.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282203062D          

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M  END
> <DATABASE_ID>
NP0054907

> <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)\C=C\C1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H42N7O19P3S/c1-30(2,25(43)28(44)33-8-7-20(40)32-9-10-60-21(41)6-4-16-3-5-17(38)18(39)11-16)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)37-15-36-22-26(31)34-14-35-27(22)37/h3-6,11,14-15,19,23-25,29,38-39,42-43H,7-10,12-13H2,1-2H3,(H,32,40)(H,33,44)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/b6-4+/t19-,23+,24+,25-,29-/m0/s1

> <INCHI_KEY>
QHRGJMIMHCLHRG-KZCNESMTSA-N

> <FORMULA>
C30H42N7O19P3S

> <MOLECULAR_WEIGHT>
929.68

> <EXACT_MASS>
929.146904328

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
84.72907462865217

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.19

> <JCHEM_LOGP>
-3.898654869046468

> <ALOGPS_LOGS>
-2.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.9001035322711148

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8209793966135153

> <JCHEM_PKA_STRONGEST_BASIC>
4.004455098724709

> <JCHEM_POLAR_SURFACE_AREA>
404.09

> <JCHEM_REFRACTIVITY>
206.58600000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3S,4R,5S)-5-(6-aminopurin-9-yl)-2-[({[(3R)-3-({2-[(2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl]oxy(hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxyphosphonic 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  N   UNK     0     -30.491   7.692   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0     -29.461   6.548   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0     -29.937   5.083   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0     -31.443   4.763   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -32.474   5.908   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -31.998   7.372   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0     -33.028   8.517   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0     -33.881   5.281   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0     -33.720   3.750   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0     -32.213   3.430   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0     -31.587   2.023   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0     -30.080   1.703   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0     -29.920   0.171   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -31.326  -0.455   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -32.357   0.689   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0     -33.888   0.528   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0     -31.647  -1.962   0.000  0.00  0.00           O+0
HETATM   18  P   UNK     0     -33.111  -2.438   0.000  0.00  0.00           P+0
HETATM   19  O   UNK     0     -33.587  -0.973   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0     -32.635  -3.902   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0     -34.576  -2.914   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0     -28.586  -0.599   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0     -27.252   0.171   0.000  0.00  0.00           O+0
HETATM   24  P   UNK     0     -25.918  -0.599   0.000  0.00  0.00           P+0
HETATM   25  O   UNK     0     -26.688  -1.933   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0     -24.585  -1.369   0.000  0.00  0.00           O+0
HETATM   27  P   UNK     0     -23.251  -0.599   0.000  0.00  0.00           P+0
HETATM   28  O   UNK     0     -22.481  -1.933   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0     -21.917   0.171   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0     -20.584  -0.599   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -19.250   0.171   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -17.916   0.941   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -16.583   0.171   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0     -16.583  -1.369   0.000  0.00  0.00           O+0
HETATM   35  N   UNK     0     -15.249   0.941   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0     -13.915   0.171   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -12.582   0.941   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -11.248   0.171   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0     -11.248  -1.369   0.000  0.00  0.00           O+0
HETATM   40  N   UNK     0      -9.914   0.941   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      -8.581   0.171   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -7.247   0.941   0.000  0.00  0.00           C+0
HETATM   43  S   UNK     0      -5.913   0.171   0.000  0.00  0.00           S+0
HETATM   44  C   UNK     0      -4.580   0.941   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -4.580   2.481   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -3.246   0.171   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.912   0.941   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -0.579   0.171   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.755   0.941   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.089   0.171   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.089  -1.369   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       0.755  -2.139   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -0.579  -1.369   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       0.755  -3.679   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       3.422  -2.139   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0     -17.916   2.481   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0     -18.480  -1.163   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -20.020   1.505   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0     -24.021   0.735   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0     -25.148   0.735   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    4   11                                                  
CONECT   11   10   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   22                                                  
CONECT   14   13   15   17                                                  
CONECT   15   14   11   16                                                  
CONECT   16   15                                                            
CONECT   17   14   18                                                       
CONECT   18   17   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18                                                            
CONECT   22   13   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26   60                                             
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   29   59                                             
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   57   58                                             
CONECT   32   31   33   56                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   53                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   55                                                  
CONECT   52   51   53   54                                                  
CONECT   53   52   48                                                       
CONECT   54   52                                                            
CONECT   55   51                                                            
CONECT   56   32                                                            
CONECT   57   31                                                            
CONECT   58   31                                                            
CONECT   59   27                                                            
CONECT   60   24                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  126    0
END

View in JSmol

Synonyms

Value	Source
(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)-N-{2-[(2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-2-hydroxy-3,3-dimethylbutanimidate	Generator
(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)-N-{2-[(2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]sulphanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-2-hydroxy-3,3-dimethylbutanimidate	Generator
(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)-N-{2-[(2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]sulphanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-2-hydroxy-3,3-dimethylbutanimidic acid	Generator

Chemical Formula

C₃₀H₄₂N₇O₁₉P₃S

Average Mass

929.6800 Da

Monoisotopic Mass

929.14690 Da

IUPAC Name

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

Traditional Name

[(2S,3S,4R,5S)-5-(6-aminopurin-9-yl)-2-[({[(3R)-3-({2-[(2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl]oxy(hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxyphosphonic 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)\C=C\C1=CC=C(O)C(O)=C1

InChI Identifier

InChI=1S/C30H42N7O19P3S/c1-30(2,25(43)28(44)33-8-7-20(40)32-9-10-60-21(41)6-4-16-3-5-17(38)18(39)11-16)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)37-15-36-22-26(31)34-14-35-27(22)37/h3-6,11,14-15,19,23-25,29,38-39,42-43H,7-10,12-13H2,1-2H3,(H,32,40)(H,33,44)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/b6-4+/t19-,23+,24+,25-,29-/m0/s1

InChI Key

QHRGJMIMHCLHRG-KZCNESMTSA-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
Arabidopsis thaliana	Plant	KNApSAcK
Capsicum annuum	Plant	KNApSAcK
Carica papaya L.	Plant	KNApSAcK
Dioscorea alata	Plant	KNApSAcK
Euscaphis konishii	Plant	KNApSAcK
Ilex paraguariensis	Plant	KNApSAcK
Lonicera japonica	Plant	KNApSAcK
Magnolia denudata	Plant	KNApSAcK
Magnolia liliiflora	Plant	KNApSAcK
Medicago truncatula	Plant	KNApSAcK
Ocimum tenuiflorum	Plant	KNApSAcK
Panicum virgatum	Plant	KNApSAcK
Picea jezoensis	Plant	KNApSAcK
Populus deltoides	Plant	KNApSAcK
Populus trichocarpa	Plant	KNApSAcK
Styphnolobium japonicum	Plant	KNApSAcK
Zingiber officinale	Plant	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
Hydroxycinnamic acid or derivatives
Cinnamic acid or derivatives
N-glycosyl compound
Glycosyl compound
Pentose monosaccharide
Organic pyrophosphate
Monosaccharide phosphate
6-aminopurine
Purine
Imidazopyrimidine
Styrene
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monoalkyl phosphate
Phenol
Aminopyrimidine
Imidolactam
Benzenoid
Alkyl phosphate
Pyrimidine
Phosphoric acid ester
Organic phosphoric acid derivative
N-substituted imidazole
Monosaccharide
Monocyclic benzene moiety
Heteroaromatic compound
Tetrahydrofuran
Imidazole
Azole
Carbothioic s-ester
Thiocarboxylic acid ester
Secondary alcohol
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
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	0.19	ALOGPS
logP	-3.9	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	404.09 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	206.59 m³·mol⁻¹	ChemAxon
Polarizability	84.73 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

163067956

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for caffeoyl-CoA (NP0054907)

MOL for NP0054907 (caffeoyl-CoA)

3D MOL for NP0054907 (caffeoyl-CoA)

3D SDF for NP0054907 (caffeoyl-CoA)

3D-SDF for NP0054907 (caffeoyl-CoA)

PDB for NP0054907 (caffeoyl-CoA)

3D PDB for NP0054907 (caffeoyl-CoA)

SMILES for NP0054907 (caffeoyl-CoA)

INCHI for NP0054907 (caffeoyl-CoA)

Structure for NP0054907 (caffeoyl-CoA)

3D Structure for NP0054907 (caffeoyl-CoA)