NP-MRD: Showing NP-Card for Citrafungin A (NP0005087)

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Record Information

Version

2.0

Created at

2020-12-09 02:26:03 UTC

Updated at

2021-07-15 16:51:01 UTC

NP-MRD ID

NP0005087

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Citrafungin A

Provided By

NPAtlas

Description

Citrafungin A belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups. Citrafungin A is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Citrafungin A is found in Unknown-fungus sp. Citrafungin A was first documented in 2008 (PMID: 18834181). Based on a literature review very few articles have been published on Citrafungin A (PMID: 31724869).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012118003D          

 81 81  0  0  0  0            999 V2000
    8.1637   -2.2506    2.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9688   -1.4968    1.3071 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2157   -1.6354    0.4942 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2227   -0.9556   -0.7991 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2988   -1.2811   -1.8811 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8438   -1.1303   -1.7354 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4992    0.3033   -1.3864 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9879    0.4633   -1.2510 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2930    0.1230   -2.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5539    0.9864   -3.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3220    2.3764   -2.7389 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8143    2.5282   -2.5507 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3979    1.5611   -1.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8183    1.8982   -0.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4412    0.8395    0.6180 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5681    1.3998    1.5879 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -5.3498    0.0340    1.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1776   -0.5134    2.5862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6093   -0.0215    0.9084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7357   -0.6431    1.4857 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8071    0.3636    1.6248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9116    0.0387    2.1133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6123    1.6693    1.2227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2287   -1.8098    0.6276 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.1808    1.3313    2.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9930    0.6999    3.9216 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1710    0.5747   -1.5048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3775   -0.1266   -0.0628 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0313   -1.1579    1.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2785   -1.0656   -1.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0431    0.6937   -4.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5629    3.0963   -3.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773    2.6988   -1.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2939    2.2098   -3.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5291    3.5407   -2.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5818    0.5048   -1.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6314    2.9484   -0.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3016    0.3690    1.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7068    0.7334    2.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1479    2.4314    0.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
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  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
  5  6  1  0  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
 10 11  1  0  0  0  0
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 39 41  1  0  0  0  0
 41 15  1  0  0  0  0
  1 42  1  0  0  0  0
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M  END

     RDKit          3D

 81 81  0  0  0  0  0  0  0  0999 V2000
    8.1637   -2.2506    2.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9688   -1.4968    1.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2157   -1.6354    0.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2227   -0.9556   -0.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2988   -1.2811   -1.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8438   -1.1303   -1.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4992    0.3033   -1.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9879    0.4633   -1.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2930    0.1230   -2.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5539    0.9864   -3.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3220    2.3764   -2.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8143    2.5282   -2.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3979    1.5611   -1.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8183    1.8982   -0.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1479    2.4314    0.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5248   -1.1153    0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4916    1.7863    0.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0490    0.3035   -0.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4441   -1.0843    2.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7310    1.9835    0.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4707   -2.6022    0.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7546   -0.7947   -1.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4015   -0.5253   -0.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4759   -1.9696   -3.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8654   -2.5192    3.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0213    3.4230    3.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 24 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 28 33  1  0
 33 34  2  0
 33 35  1  0
 18 36  1  0
 36 37  2  0
 36 38  1  0
 17 39  1  0
 39 40  2  0
 39 41  1  0
 41 15  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  2 46  1  0
  3 47  1  0
  3 48  1  0
  4 49  1  0
  4 50  1  0
  5 51  1  0
  5 52  1  0
  6 53  1  0
  6 54  1  0
  7 55  1  0
  7 56  1  0
  8 57  1  0
  8 58  1  0
  9 59  1  0
 10 60  1  0
 11 61  1  0
 11 62  1  0
 12 63  1  0
 12 64  1  0
 13 65  1  0
 14 66  1  0
 15 67  1  1
 16 68  1  0
 16 69  1  0
 17 70  1  6
 19 71  1  0
 20 72  1  0
 20 73  1  0
 24 74  1  1
 27 75  1  0
 28 76  1  6
 29 77  1  0
 29 78  1  0
 32 79  1  0
 35 80  1  0
 38 81  1  0
M  END


  Mrv1652307012118003D          

 81 81  0  0  0  0            999 V2000
    8.1637   -2.2506    2.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9688   -1.4968    1.3071 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2157   -1.6354    0.4942 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2227   -0.9556   -0.7991 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2988   -1.2811   -1.8811 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8438   -1.1303   -1.7354 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4992    0.3033   -1.3864 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9879    0.4633   -1.2510 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2930    0.1230   -2.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5539    0.9864   -3.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3220    2.3764   -2.7389 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8143    2.5282   -2.5507 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3979    1.5611   -1.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8183    1.8982   -0.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4412    0.8395    0.6180 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5681    1.3998    1.5879 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8685    1.4004    0.7786 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9559    0.6653    1.5643 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5459   -0.6631    1.7881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2237    0.7227    0.7687 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3498    0.0340    1.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1776   -0.5134    2.5862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6093   -0.0215    0.9084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7357   -0.6431    1.4857 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8071    0.3636    1.6248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9116    0.0387    2.1133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6123    1.6693    1.2227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2287   -1.8098    0.6276 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6097   -1.2998   -0.7510 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0850   -2.3849   -1.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1071   -3.5588   -1.1995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5093   -2.1317   -2.9132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4581   -2.3867    1.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5556   -2.3928    0.6335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4180   -2.9418    2.5095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1808    1.3313    2.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9930    0.6999    3.9216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5966    2.6458    2.8892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5314    0.5915   -0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1710    0.5747   -1.5048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3775   -0.1266   -0.0628 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0113   -1.7865    3.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2036   -2.1913    3.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3578   -3.3126    2.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0601   -1.9203    0.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8466   -0.4183    1.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0313   -1.1579    1.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5683   -2.7044    0.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2384    0.1768   -0.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2785   -1.0656   -1.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5921   -0.6146   -2.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5761   -2.3092   -2.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4264   -1.2577   -2.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2716   -1.8519   -1.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8210    0.9563   -2.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9381    0.5814   -0.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7544    1.4047   -0.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6769   -0.3312   -0.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3699   -0.8882   -2.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0431    0.6937   -4.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5629    3.0963   -3.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773    2.6988   -1.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2939    2.2098   -3.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5291    3.5407   -2.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5818    0.5048   -1.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6314    2.9484   -0.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3016    0.3690    1.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7068    0.7334    2.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3132    2.4213    1.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1479    2.4314    0.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5248   -1.1153    0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4916    1.7863    0.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0490    0.3035   -0.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4441   -1.0843    2.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7310    1.9835    0.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4707   -2.6022    0.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7546   -0.7947   -1.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4015   -0.5253   -0.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4759   -1.9696   -3.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8654   -2.5192    3.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0213    3.4230    3.2008 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
  3  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  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  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 18 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 17 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 15  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  2 45  1  0  0  0  0
  2 46  1  0  0  0  0
  3 47  1  0  0  0  0
  3 48  1  0  0  0  0
  4 49  1  0  0  0  0
  4 50  1  0  0  0  0
  5 51  1  0  0  0  0
  5 52  1  0  0  0  0
  6 53  1  0  0  0  0
  6 54  1  0  0  0  0
  7 55  1  0  0  0  0
  7 56  1  0  0  0  0
  8 57  1  0  0  0  0
  8 58  1  0  0  0  0
  9 59  1  0  0  0  0
 10 60  1  0  0  0  0
 11 61  1  0  0  0  0
 11 62  1  0  0  0  0
 12 63  1  0  0  0  0
 12 64  1  0  0  0  0
 13 65  1  0  0  0  0
 14 66  1  0  0  0  0
 15 67  1  1  0  0  0
 16 68  1  0  0  0  0
 16 69  1  0  0  0  0
 17 70  1  6  0  0  0
 19 71  1  0  0  0  0
 20 72  1  0  0  0  0
 20 73  1  0  0  0  0
 24 74  1  1  0  0  0
 27 75  1  0  0  0  0
 28 76  1  6  0  0  0
 29 77  1  0  0  0  0
 29 78  1  0  0  0  0
 32 79  1  0  0  0  0
 35 80  1  0  0  0  0
 38 81  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005087

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])[C@]([H])(C(=O)O[H])[C@@]([H])(OC(=O)C([H])([H])[C@](O[H])(C(=O)O[H])[C@]1([H])C(=O)O[C@@]([H])(C(\[H])=C(/[H])C([H])([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C1([H])[H])C(=O)O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H40O13/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-15-20(26(36)40-18)28(39,27(37)38)17-22(31)41-23(25(34)35)19(24(32)33)16-21(29)30/h9-10,13-14,18-20,23,39H,2-8,11-12,15-17H2,1H3,(H,29,30)(H,32,33)(H,34,35)(H,37,38)/b10-9-,14-13+/t18-,19-,20-,23+,28+/m0/s1

> <INCHI_KEY>
ILSZYBVYZFASML-KRZMJZBHSA-N

> <FORMULA>
C28H40O13

> <MOLECULAR_WEIGHT>
584.615

> <EXACT_MASS>
584.246891348

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
59.7107488723153

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S)-1-{[(3R)-3-carboxy-3-hydroxy-3-[(3R,5R)-2-oxo-5-[(1E,5Z)-tetradeca-1,5-dien-1-yl]oxolan-3-yl]propanoyl]oxy}propane-1,2,3-tricarboxylic acid

> <ALOGPS_LOGP>
2.70

> <JCHEM_LOGP>
3.8167884206666653

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
3.43971034025331

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7894432904728728

> <JCHEM_PKA_STRONGEST_BASIC>
-4.266897983857418

> <JCHEM_POLAR_SURFACE_AREA>
222.02999999999997

> <JCHEM_REFRACTIVITY>
141.6938

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S)-1-{[(3R)-3-carboxy-3-hydroxy-3-[(3R,5R)-2-oxo-5-[(1E,5Z)-tetradeca-1,5-dien-1-yl]oxolan-3-yl]propanoyl]oxy}propane-1,2,3-tricarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 81 81  0  0  0  0  0  0  0  0999 V2000
    8.1637   -2.2506    2.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9688   -1.4968    1.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2157   -1.6354    0.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2227   -0.9556   -0.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2988   -1.2811   -1.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8438   -1.1303   -1.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4992    0.3033   -1.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9879    0.4633   -1.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2930    0.1230   -2.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5539    0.9864   -3.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3220    2.3764   -2.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8143    2.5282   -2.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3979    1.5611   -1.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8183    1.8982   -0.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4412    0.8395    0.6180 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5681    1.3998    1.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8685    1.4004    0.7786 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9559    0.6653    1.5643 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5459   -0.6631    1.7881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2237    0.7227    0.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3498    0.0340    1.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1776   -0.5134    2.5862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6093   -0.0215    0.9084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7357   -0.6431    1.4857 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8071    0.3636    1.6248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9116    0.0387    2.1133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6123    1.6693    1.2227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2287   -1.8098    0.6276 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6097   -1.2998   -0.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0850   -2.3849   -1.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1071   -3.5588   -1.1995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5093   -2.1317   -2.9132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4581   -2.3867    1.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5556   -2.3928    0.6335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4180   -2.9418    2.5095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1808    1.3313    2.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9930    0.6999    3.9216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5966    2.6458    2.8892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5314    0.5915   -0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1710    0.5747   -1.5048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3775   -0.1266   -0.0628 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0113   -1.7865    3.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2036   -2.1913    3.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3578   -3.3126    2.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0601   -1.9203    0.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8466   -0.4183    1.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0313   -1.1579    1.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5683   -2.7044    0.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2384    0.1768   -0.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2785   -1.0656   -1.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5921   -0.6146   -2.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5761   -2.3092   -2.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4264   -1.2577   -2.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2716   -1.8519   -1.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8210    0.9563   -2.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9381    0.5814   -0.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7544    1.4047   -0.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6769   -0.3312   -0.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3699   -0.8882   -2.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0431    0.6937   -4.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5629    3.0963   -3.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773    2.6988   -1.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2939    2.2098   -3.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5291    3.5407   -2.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5818    0.5048   -1.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6314    2.9484   -0.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3016    0.3690    1.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7068    0.7334    2.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3132    2.4213    1.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1479    2.4314    0.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5248   -1.1153    0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4916    1.7863    0.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0490    0.3035   -0.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4441   -1.0843    2.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7310    1.9835    0.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4707   -2.6022    0.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7546   -0.7947   -1.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4015   -0.5253   -0.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4759   -1.9696   -3.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8654   -2.5192    3.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0213    3.4230    3.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 24 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 28 33  1  0
 33 34  2  0
 33 35  1  0
 18 36  1  0
 36 37  2  0
 36 38  1  0
 17 39  1  0
 39 40  2  0
 39 41  1  0
 41 15  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  2 46  1  0
  3 47  1  0
  3 48  1  0
  4 49  1  0
  4 50  1  0
  5 51  1  0
  5 52  1  0
  6 53  1  0
  6 54  1  0
  7 55  1  0
  7 56  1  0
  8 57  1  0
  8 58  1  0
  9 59  1  0
 10 60  1  0
 11 61  1  0
 11 62  1  0
 12 63  1  0
 12 64  1  0
 13 65  1  0
 14 66  1  0
 15 67  1  1
 16 68  1  0
 16 69  1  0
 17 70  1  6
 19 71  1  0
 20 72  1  0
 20 73  1  0
 24 74  1  1
 27 75  1  0
 28 76  1  6
 29 77  1  0
 29 78  1  0
 32 79  1  0
 35 80  1  0
 38 81  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       8.164  -2.251   2.651  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.969  -1.497   1.307  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.216  -1.635   0.494  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.223  -0.956  -0.799  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.299  -1.281  -1.881  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.844  -1.130  -1.735  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.499   0.303  -1.386  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.988   0.463  -1.251  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.293   0.123  -2.499  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.554   0.986  -3.152  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.322   2.376  -2.739  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.814   2.528  -2.551  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.398   1.561  -1.505  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.818   1.898  -0.361  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.441   0.840   0.618  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.568   1.400   1.588  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.869   1.400   0.779  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.956   0.665   1.564  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.546  -0.663   1.788  0.00  0.00           O+0
HETATM   20  C   UNK     0      -4.224   0.723   0.769  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.350   0.034   1.467  0.00  0.00           C+0
HETATM   22  O   UNK     0      -5.178  -0.513   2.586  0.00  0.00           O+0
HETATM   23  O   UNK     0      -6.609  -0.022   0.908  0.00  0.00           O+0
HETATM   24  C   UNK     0      -7.736  -0.643   1.486  0.00  0.00           C+0
HETATM   25  C   UNK     0      -8.807   0.364   1.625  0.00  0.00           C+0
HETATM   26  O   UNK     0      -9.912   0.039   2.113  0.00  0.00           O+0
HETATM   27  O   UNK     0      -8.612   1.669   1.223  0.00  0.00           O+0
HETATM   28  C   UNK     0      -8.229  -1.810   0.628  0.00  0.00           C+0
HETATM   29  C   UNK     0      -8.610  -1.300  -0.751  0.00  0.00           C+0
HETATM   30  C   UNK     0      -9.085  -2.385  -1.625  0.00  0.00           C+0
HETATM   31  O   UNK     0      -9.107  -3.559  -1.200  0.00  0.00           O+0
HETATM   32  O   UNK     0      -9.509  -2.132  -2.913  0.00  0.00           O+0
HETATM   33  C   UNK     0      -9.458  -2.387   1.236  0.00  0.00           C+0
HETATM   34  O   UNK     0     -10.556  -2.393   0.634  0.00  0.00           O+0
HETATM   35  O   UNK     0      -9.418  -2.942   2.510  0.00  0.00           O+0
HETATM   36  C   UNK     0      -3.181   1.331   2.865  0.00  0.00           C+0
HETATM   37  O   UNK     0      -2.993   0.700   3.922  0.00  0.00           O+0
HETATM   38  O   UNK     0      -3.597   2.646   2.889  0.00  0.00           O+0
HETATM   39  C   UNK     0      -1.531   0.592  -0.414  0.00  0.00           C+0
HETATM   40  O   UNK     0      -2.171   0.575  -1.505  0.00  0.00           O+0
HETATM   41  O   UNK     0      -0.378  -0.127  -0.063  0.00  0.00           O+0
HETATM   42  H   UNK     0       9.011  -1.787   3.203  0.00  0.00           H+0
HETATM   43  H   UNK     0       7.204  -2.191   3.177  0.00  0.00           H+0
HETATM   44  H   UNK     0       8.358  -3.313   2.396  0.00  0.00           H+0
HETATM   45  H   UNK     0       7.060  -1.920   0.901  0.00  0.00           H+0
HETATM   46  H   UNK     0       7.847  -0.418   1.588  0.00  0.00           H+0
HETATM   47  H   UNK     0      10.031  -1.158   1.137  0.00  0.00           H+0
HETATM   48  H   UNK     0       9.568  -2.704   0.453  0.00  0.00           H+0
HETATM   49  H   UNK     0       9.238   0.177  -0.578  0.00  0.00           H+0
HETATM   50  H   UNK     0      10.278  -1.066  -1.247  0.00  0.00           H+0
HETATM   51  H   UNK     0       8.592  -0.615  -2.768  0.00  0.00           H+0
HETATM   52  H   UNK     0       8.576  -2.309  -2.313  0.00  0.00           H+0
HETATM   53  H   UNK     0       6.426  -1.258  -2.813  0.00  0.00           H+0
HETATM   54  H   UNK     0       6.272  -1.852  -1.180  0.00  0.00           H+0
HETATM   55  H   UNK     0       6.821   0.956  -2.231  0.00  0.00           H+0
HETATM   56  H   UNK     0       6.938   0.581  -0.420  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.754   1.405  -0.785  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.677  -0.331  -0.496  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.370  -0.888  -2.939  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.043   0.694  -4.095  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.563   3.096  -3.572  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.777   2.699  -1.807  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.294   2.210  -3.494  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.529   3.541  -2.239  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.582   0.505  -1.691  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.631   2.948  -0.164  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.302   0.369   1.097  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.707   0.733   2.466  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.313   2.421   1.914  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.148   2.431   0.567  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.525  -1.115   0.894  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.492   1.786   0.644  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.049   0.304  -0.231  0.00  0.00           H+0
HETATM   74  H   UNK     0      -7.444  -1.084   2.467  0.00  0.00           H+0
HETATM   75  H   UNK     0      -7.731   1.984   0.803  0.00  0.00           H+0
HETATM   76  H   UNK     0      -7.471  -2.602   0.576  0.00  0.00           H+0
HETATM   77  H   UNK     0      -7.755  -0.795  -1.248  0.00  0.00           H+0
HETATM   78  H   UNK     0      -9.402  -0.525  -0.636  0.00  0.00           H+0
HETATM   79  H   UNK     0     -10.476  -1.970  -3.167  0.00  0.00           H+0
HETATM   80  H   UNK     0      -9.865  -2.519   3.311  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.021   3.423   3.201  0.00  0.00           H+0
CONECT    1    2   42   43   44                                             
CONECT    2    1    3   45   46                                             
CONECT    3    2    4   47   48                                             
CONECT    4    3    5   49   50                                             
CONECT    5    4    6   51   52                                             
CONECT    6    5    7   53   54                                             
CONECT    7    6    8   55   56                                             
CONECT    8    7    9   57   58                                             
CONECT    9    8   10   59                                                  
CONECT   10    9   11   60                                                  
CONECT   11   10   12   61   62                                             
CONECT   12   11   13   63   64                                             
CONECT   13   12   14   65                                                  
CONECT   14   13   15   66                                                  
CONECT   15   14   16   41   67                                             
CONECT   16   15   17   68   69                                             
CONECT   17   16   18   39   70                                             
CONECT   18   17   19   20   36                                             
CONECT   19   18   71                                                       
CONECT   20   18   21   72   73                                             
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   28   74                                             
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   75                                                       
CONECT   28   24   29   33   76                                             
CONECT   29   28   30   77   78                                             
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   79                                                       
CONECT   33   28   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   80                                                       
CONECT   36   18   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   81                                                       
CONECT   39   17   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   15                                                       
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    2                                                            
CONECT   46    2                                                            
CONECT   47    3                                                            
CONECT   48    3                                                            
CONECT   49    4                                                            
CONECT   50    4                                                            
CONECT   51    5                                                            
CONECT   52    5                                                            
CONECT   53    6                                                            
CONECT   54    6                                                            
CONECT   55    7                                                            
CONECT   56    7                                                            
CONECT   57    8                                                            
CONECT   58    8                                                            
CONECT   59    9                                                            
CONECT   60   10                                                            
CONECT   61   11                                                            
CONECT   62   11                                                            
CONECT   63   12                                                            
CONECT   64   12                                                            
CONECT   65   13                                                            
CONECT   66   14                                                            
CONECT   67   15                                                            
CONECT   68   16                                                            
CONECT   69   16                                                            
CONECT   70   17                                                            
CONECT   71   19                                                            
CONECT   72   20                                                            
CONECT   73   20                                                            
CONECT   74   24                                                            
CONECT   75   27                                                            
CONECT   76   28                                                            
CONECT   77   29                                                            
CONECT   78   29                                                            
CONECT   79   32                                                            
CONECT   80   35                                                            
CONECT   81   38                                                            
MASTER        0    0    0    0    0    0    0    0   81    0  162    0
END

RDKit          3D

81 81  0  0  0  0  0  0  0  0999 V2000
    8.1637   -2.2506    2.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9688   -1.4968    1.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2157   -1.6354    0.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2227   -0.9556   -0.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2988   -1.2811   -1.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8438   -1.1303   -1.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4992    0.3033   -1.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9879    0.4633   -1.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2930    0.1230   -2.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5539    0.9864   -3.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3220    2.3764   -2.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8143    2.5282   -2.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3979    1.5611   -1.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4412    0.8395    0.6180 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -9.1071   -3.5588   -1.1995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5093   -2.1317   -2.9132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4581   -2.3867    1.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.4180   -2.9418    2.5095 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7544    1.4047   -0.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6769   -0.3312   -0.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3699   -0.8882   -2.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5629    3.0963   -3.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5291    3.5407   -2.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5818    0.5048   -1.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6314    2.9484   -0.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3132    2.4213    1.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0213    3.4230    3.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₈H₄₀O₁₃

Average Mass

584.6150 Da

Monoisotopic Mass

584.24689 Da

IUPAC Name

(1R,2S)-1-{[(3R)-3-carboxy-3-hydroxy-3-[(3R,5R)-2-oxo-5-[(1E,5Z)-tetradeca-1,5-dien-1-yl]oxolan-3-yl]propanoyl]oxy}propane-1,2,3-tricarboxylic acid

Traditional Name

(1R,2S)-1-{[(3R)-3-carboxy-3-hydroxy-3-[(3R,5R)-2-oxo-5-[(1E,5Z)-tetradeca-1,5-dien-1-yl]oxolan-3-yl]propanoyl]oxy}propane-1,2,3-tricarboxylic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCC\C=C/CC\C=C\[C@H]1C[C@@H](C(=O)O1)[C@](O)(CC(=O)O[C@H]([C@H](CC(O)=O)C(O)=O)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C28H40O13/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-15-20(26(36)40-18)28(39,27(37)38)17-22(31)41-23(25(34)35)19(24(32)33)16-21(29)30/h9-10,13-14,18-20,23,39H,2-8,11-12,15-17H2,1H3,(H,29,30)(H,32,33)(H,34,35)(H,37,38)/b10-9-,14-13+/t18-,19-,20-,23+,28+/m0/s1

InChI Key

ILSZYBVYZFASML-KRZMJZBHSA-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
Unknown-fungus sp.	NPAtlas	14748587

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Hexacarboxylic acids and derivatives

Direct Parent

Hexacarboxylic acids and derivatives

Alternative Parents

Substituents

Hexacarboxylic acid or derivatives
Fatty acid ester
Alpha-hydroxy acid
Gamma butyrolactone
Fatty acyl
Hydroxy acid
Monosaccharide
Tetrahydrofuran
Tertiary alcohol
Carboxylic acid ester
Lactone
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Alcohol
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

carboxylic ester (CHEBI:65635 )
tetracarboxylic acid (CHEBI:65635 )
butan-4-olide (CHEBI:65635 )

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	2.7	ALOGPS
logP	3.82	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	2.79	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	222.03 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	141.69 m³·mol⁻¹	ChemAxon
Polarizability	59.71 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA007912

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9585549

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11410656

PDB ID

Not Available

ChEBI ID

65635

Good Scents ID

Not Available

References

General References

Chen Z, Robertson A, White JM, Rizzacasa MA: Total Synthesis and Stereochemical Reassignment of Citrafungin A. Org Lett. 2019 Dec 6;21(23):9663-9666. doi: 10.1021/acs.orglett.9b03830. Epub 2019 Nov 14. [PubMed:31724869 ]
Calo F, Richardson J, Barrett AG: Total synthesis of citrafungin A. J Org Chem. 2008 Dec 19;73(24):9692-7. doi: 10.1021/jo801708q. [PubMed:18834181 ]

Showing NP-Card for Citrafungin A (NP0005087)

MOL for NP0005087 (Citrafungin A)

3D MOL for NP0005087 (Citrafungin A)

3D SDF for NP0005087 (Citrafungin A)

3D-SDF for NP0005087 (Citrafungin A)

PDB for NP0005087 (Citrafungin A)

3D PDB for NP0005087 (Citrafungin A)

SMILES for NP0005087 (Citrafungin A)

INCHI for NP0005087 (Citrafungin A)

Structure for NP0005087 (Citrafungin A)

3D Structure for NP0005087 (Citrafungin A)