NP-MRD: Showing NP-Card for Cytonic acid B (NP0003300)

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Record Information

Version

2.0

Created at

2020-12-09 00:32:53 UTC

Updated at

2021-07-15 16:46:03 UTC

NP-MRD ID

NP0003300

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cytonic acid B

Provided By

NPAtlas

Description

Cytonic acid B is also known as cytonate b. Cytonic acid B 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. Cytonic acid B is found in Cytonaema sp. Based on a literature review very few articles have been published on cytonic acid B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117083D          

 78 80  0  0  0  0            999 V2000
   -8.1769    4.3149   -0.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5806    3.4062    0.2145 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3118    2.0054   -0.3482 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3655    2.0523   -1.4852 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0331    0.6930   -2.0307 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4418   -0.1418   -0.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0699    0.0729   -0.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4127   -0.5113    0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0715   -0.2998    0.5783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1498   -1.3548    0.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6292   -2.4235    0.0141 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2687   -1.1070    0.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6517    0.1834    1.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3397    1.1608    1.2314 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9738    0.4404    1.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9610   -0.5249    1.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2918   -0.2238    1.3731 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1251   -0.0365    0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5805   -0.1676   -0.8770 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5322    0.2879    0.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0679    0.4162    1.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3532    0.3376    2.7655 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4414    0.6469    1.8076 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2500    0.7446    0.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6184    0.9727    0.8954 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7350    0.6222   -0.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3471    0.3909   -0.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8962    0.3884   -2.1130 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5825    1.7646   -2.6400 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5547    2.5516   -1.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5311   -1.7633    0.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2007   -2.0869    0.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8787   -3.4764    0.0862 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4246   -4.3478    1.2096 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5172   -4.4549    2.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1282   -1.3417    1.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4624   -1.5703    0.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2099   -2.4024    1.7719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1506   -0.9700   -0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5314   -1.3282   -0.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1039   -2.1643    0.4600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3229   -0.8426   -1.3349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1541    4.7476   -0.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4200    3.8034   -1.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5023    5.1846   -1.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6311    3.8073    0.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2964    3.2677    1.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3346    1.6630   -0.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0073    1.3742    0.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7082    2.7364   -2.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3738    2.5051   -1.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8976    0.2529   -2.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1999    0.8264   -2.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5011    0.7311   -1.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0270    2.0695    1.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3045    1.4234    1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4550    0.2068    3.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8640    0.7483    2.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2686    1.0557    0.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3557    0.6954   -1.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7680   -0.0360   -2.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0749   -0.2832   -2.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3015    1.7214   -3.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5522    2.3315   -2.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5273    2.2112   -2.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7483    2.5222   -0.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6293    3.6106   -2.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2660   -2.5394    0.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8177   -3.9866   -0.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1764   -3.5371   -0.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5338   -4.1485    1.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3689   -5.3961    0.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2402   -5.2350    3.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4852   -4.7337    1.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5353   -3.4858    2.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6562   -1.8352    2.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7668   -2.8565    2.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0207   -1.3354   -1.8534 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  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 16 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
  8 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 39  6  1  0  0  0  0
 32 12  1  0  0  0  0
 27 20  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  2 46  1  0  0  0  0
  2 47  1  0  0  0  0
  3 48  1  0  0  0  0
  3 49  1  0  0  0  0
  4 50  1  0  0  0  0
  4 51  1  0  0  0  0
  5 52  1  0  0  0  0
  5 53  1  0  0  0  0
  7 54  1  0  0  0  0
 14 55  1  0  0  0  0
 15 56  1  0  0  0  0
 22 57  1  0  0  0  0
 23 58  1  0  0  0  0
 25 59  1  0  0  0  0
 26 60  1  0  0  0  0
 28 61  1  0  0  0  0
 28 62  1  0  0  0  0
 29 63  1  0  0  0  0
 29 64  1  0  0  0  0
 30 65  1  0  0  0  0
 30 66  1  0  0  0  0
 30 67  1  0  0  0  0
 31 68  1  0  0  0  0
 33 69  1  0  0  0  0
 33 70  1  0  0  0  0
 34 71  1  0  0  0  0
 34 72  1  0  0  0  0
 35 73  1  0  0  0  0
 35 74  1  0  0  0  0
 35 75  1  0  0  0  0
 36 76  1  0  0  0  0
 38 77  1  0  0  0  0
 42 78  1  0  0  0  0
M  END

     RDKit          3D

 78 80  0  0  0  0  0  0  0  0999 V2000
   -8.1769    4.3149   -0.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5806    3.4062    0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3118    2.0054   -0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3655    2.0523   -1.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0331    0.6930   -2.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4418   -0.1418   -0.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0699    0.0729   -0.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4127   -0.5113    0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0715   -0.2998    0.5783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1498   -1.3548    0.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6292   -2.4235    0.0141 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2687   -1.1070    0.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6517    0.1834    1.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3397    1.1608    1.2314 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9738    0.4404    1.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9610   -0.5249    1.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2918   -0.2238    1.3731 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1251   -0.0365    0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5805   -0.1676   -0.8770 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5322    0.2879    0.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0679    0.4162    1.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3532    0.3376    2.7655 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4414    0.6469    1.8076 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2500    0.7446    0.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6184    0.9727    0.8954 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7350    0.6222   -0.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3471    0.3909   -0.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8962    0.3884   -2.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5825    1.7646   -2.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5547    2.5516   -1.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5311   -1.7633    0.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2007   -2.0869    0.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8787   -3.4764    0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4246   -4.3478    1.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5172   -4.4549    2.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1282   -1.3417    1.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4624   -1.5703    0.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2099   -2.4024    1.7719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1506   -0.9700   -0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5314   -1.3282   -0.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1039   -2.1643    0.4600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3229   -0.8426   -1.3349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1541    4.7476   -0.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4200    3.8034   -1.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2964    3.2677    1.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3346    1.6630   -0.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2686    1.0557    0.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7680   -0.0360   -2.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0749   -0.2832   -2.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3015    1.7214   -3.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5522    2.3315   -2.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5273    2.2112   -2.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7483    2.5222   -0.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6293    3.6106   -2.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2660   -2.5394    0.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8177   -3.9866   -0.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1764   -3.5371   -0.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5338   -4.1485    1.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3689   -5.3961    0.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2402   -5.2350    3.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4852   -4.7337    1.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5353   -3.4858    2.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6562   -1.8352    2.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7668   -2.8565    2.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0207   -1.3354   -1.8534 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 16 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  8 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 39  6  1  0
 32 12  1  0
 27 20  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  2 47  1  0
  3 48  1  0
  3 49  1  0
  4 50  1  0
  4 51  1  0
  5 52  1  0
  5 53  1  0
  7 54  1  0
 14 55  1  0
 15 56  1  0
 22 57  1  0
 23 58  1  0
 25 59  1  0
 26 60  1  0
 28 61  1  0
 28 62  1  0
 29 63  1  0
 29 64  1  0
 30 65  1  0
 30 66  1  0
 30 67  1  0
 31 68  1  0
 33 69  1  0
 33 70  1  0
 34 71  1  0
 34 72  1  0
 35 73  1  0
 35 74  1  0
 35 75  1  0
 36 76  1  0
 38 77  1  0
 42 78  1  0
M  END


  Mrv1652307012117083D          

 78 80  0  0  0  0            999 V2000
   -8.1769    4.3149   -0.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5806    3.4062    0.2145 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3118    2.0054   -0.3482 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3655    2.0523   -1.4852 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0331    0.6930   -2.0307 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4418   -0.1418   -0.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0699    0.0729   -0.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4127   -0.5113    0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0715   -0.2998    0.5783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1498   -1.3548    0.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6292   -2.4235    0.0141 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2687   -1.1070    0.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6517    0.1834    1.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3397    1.1608    1.2314 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9738    0.4404    1.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9610   -0.5249    1.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2918   -0.2238    1.3731 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1251   -0.0365    0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5805   -0.1676   -0.8770 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5322    0.2879    0.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0679    0.4162    1.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3532    0.3376    2.7655 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4414    0.6469    1.8076 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2500    0.7446    0.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6184    0.9727    0.8954 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7350    0.6222   -0.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3471    0.3909   -0.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8962    0.3884   -2.1130 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5825    1.7646   -2.6400 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5547    2.5516   -1.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5311   -1.7633    0.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2007   -2.0869    0.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8787   -3.4764    0.0862 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4246   -4.3478    1.2096 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5172   -4.4549    2.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1282   -1.3417    1.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4624   -1.5703    0.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2099   -2.4024    1.7719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1506   -0.9700   -0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5314   -1.3282   -0.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1039   -2.1643    0.4600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3229   -0.8426   -1.3349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1541    4.7476   -0.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4200    3.8034   -1.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5023    5.1846   -1.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6311    3.8073    0.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2964    3.2677    1.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3346    1.6630   -0.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0073    1.3742    0.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7082    2.7364   -2.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3738    2.5051   -1.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8976    0.2529   -2.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1999    0.8264   -2.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5011    0.7311   -1.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0270    2.0695    1.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3045    1.4234    1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4550    0.2068    3.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8640    0.7483    2.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2686    1.0557    0.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3557    0.6954   -1.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7680   -0.0360   -2.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0749   -0.2832   -2.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3015    1.7214   -3.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5522    2.3315   -2.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5273    2.2112   -2.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7483    2.5222   -0.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6293    3.6106   -2.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2660   -2.5394    0.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8177   -3.9866   -0.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1764   -3.5371   -0.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5338   -4.1485    1.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3689   -5.3961    0.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2402   -5.2350    3.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4852   -4.7337    1.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5353   -3.4858    2.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6562   -1.8352    2.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7668   -2.8565    2.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0207   -1.3354   -1.8534 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  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 16 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
  8 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 39  6  1  0  0  0  0
 32 12  1  0  0  0  0
 27 20  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  2 46  1  0  0  0  0
  2 47  1  0  0  0  0
  3 48  1  0  0  0  0
  3 49  1  0  0  0  0
  4 50  1  0  0  0  0
  4 51  1  0  0  0  0
  5 52  1  0  0  0  0
  5 53  1  0  0  0  0
  7 54  1  0  0  0  0
 14 55  1  0  0  0  0
 15 56  1  0  0  0  0
 22 57  1  0  0  0  0
 23 58  1  0  0  0  0
 25 59  1  0  0  0  0
 26 60  1  0  0  0  0
 28 61  1  0  0  0  0
 28 62  1  0  0  0  0
 29 63  1  0  0  0  0
 29 64  1  0  0  0  0
 30 65  1  0  0  0  0
 30 66  1  0  0  0  0
 30 67  1  0  0  0  0
 31 68  1  0  0  0  0
 33 69  1  0  0  0  0
 33 70  1  0  0  0  0
 34 71  1  0  0  0  0
 34 72  1  0  0  0  0
 35 73  1  0  0  0  0
 35 74  1  0  0  0  0
 35 75  1  0  0  0  0
 36 76  1  0  0  0  0
 38 77  1  0  0  0  0
 42 78  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003300

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C(O[H])C([H])=C(OC(=O)C2=C(O[H])C([H])=C(OC(=O)C3=C(O[H])C([H])=C(O[H])C([H])=C3C([H])([H])C([H])([H])C([H])([H])[H])C([H])=C2C([H])([H])C([H])([H])C([H])([H])[H])C([H])=C1C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H36O10/c1-4-7-8-11-20-14-23(16-25(35)27(20)30(37)38)42-32(40)29-19(10-6-3)13-22(17-26(29)36)41-31(39)28-18(9-5-2)12-21(33)15-24(28)34/h12-17,33-36H,4-11H2,1-3H3,(H,37,38)

> <INCHI_KEY>
NUJLMXRQKUYQKE-UHFFFAOYSA-N

> <FORMULA>
C32H36O10

> <MOLECULAR_WEIGHT>
580.63

> <EXACT_MASS>
580.230847359

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
62.67932052954416

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[4-(2,4-dihydroxy-6-propylbenzoyloxy)-2-hydroxy-6-propylbenzoyloxy]-2-hydroxy-6-pentylbenzoic acid

> <ALOGPS_LOGP>
5.62

> <JCHEM_LOGP>
10.786251750666667

> <ALOGPS_LOGS>
-5.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.532729199276748

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.797789362676211

> <JCHEM_PKA_STRONGEST_BASIC>
-4.0076837792392555

> <JCHEM_POLAR_SURFACE_AREA>
170.82

> <JCHEM_REFRACTIVITY>
156.77520000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.62e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[4-(2,4-dihydroxy-6-propylbenzoyloxy)-2-hydroxy-6-propylbenzoyloxy]-2-hydroxy-6-pentylbenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 78 80  0  0  0  0  0  0  0  0999 V2000
   -8.1769    4.3149   -0.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5806    3.4062    0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3118    2.0054   -0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3655    2.0523   -1.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0331    0.6930   -2.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4418   -0.1418   -0.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0699    0.0729   -0.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4127   -0.5113    0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0715   -0.2998    0.5783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1498   -1.3548    0.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6292   -2.4235    0.0141 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2687   -1.1070    0.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6517    0.1834    1.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3397    1.1608    1.2314 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9738    0.4404    1.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9610   -0.5249    1.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2918   -0.2238    1.3731 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1251   -0.0365    0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5805   -0.1676   -0.8770 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5322    0.2879    0.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0679    0.4162    1.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3532    0.3376    2.7655 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4414    0.6469    1.8076 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2500    0.7446    0.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6184    0.9727    0.8954 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7350    0.6222   -0.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3471    0.3909   -0.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8962    0.3884   -2.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5825    1.7646   -2.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5547    2.5516   -1.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5311   -1.7633    0.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2007   -2.0869    0.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8787   -3.4764    0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4246   -4.3478    1.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5172   -4.4549    2.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1282   -1.3417    1.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4624   -1.5703    0.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2099   -2.4024    1.7719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1506   -0.9700   -0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5314   -1.3282   -0.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1039   -2.1643    0.4600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3229   -0.8426   -1.3349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1541    4.7476   -0.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4200    3.8034   -1.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5023    5.1846   -1.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6311    3.8073    0.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2964    3.2677    1.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3346    1.6630   -0.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0073    1.3742    0.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7082    2.7364   -2.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3738    2.5051   -1.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8976    0.2529   -2.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1999    0.8264   -2.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5011    0.7311   -1.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0270    2.0695    1.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3045    1.4234    1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4550    0.2068    3.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8640    0.7483    2.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2686    1.0557    0.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3557    0.6954   -1.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7680   -0.0360   -2.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0749   -0.2832   -2.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3015    1.7214   -3.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5522    2.3315   -2.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5273    2.2112   -2.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7483    2.5222   -0.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6293    3.6106   -2.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2660   -2.5394    0.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8177   -3.9866   -0.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1764   -3.5371   -0.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5338   -4.1485    1.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3689   -5.3961    0.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2402   -5.2350    3.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4852   -4.7337    1.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5353   -3.4858    2.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6562   -1.8352    2.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7668   -2.8565    2.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0207   -1.3354   -1.8534 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 16 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  8 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 39  6  1  0
 32 12  1  0
 27 20  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  2 47  1  0
  3 48  1  0
  3 49  1  0
  4 50  1  0
  4 51  1  0
  5 52  1  0
  5 53  1  0
  7 54  1  0
 14 55  1  0
 15 56  1  0
 22 57  1  0
 23 58  1  0
 25 59  1  0
 26 60  1  0
 28 61  1  0
 28 62  1  0
 29 63  1  0
 29 64  1  0
 30 65  1  0
 30 66  1  0
 30 67  1  0
 31 68  1  0
 33 69  1  0
 33 70  1  0
 34 71  1  0
 34 72  1  0
 35 73  1  0
 35 74  1  0
 35 75  1  0
 36 76  1  0
 38 77  1  0
 42 78  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      -8.177   4.315  -0.821  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.581   3.406   0.215  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.312   2.005  -0.348  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.365   2.052  -1.485  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.033   0.693  -2.031  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.442  -0.142  -0.955  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.070   0.073  -0.705  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.413  -0.511   0.337  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.071  -0.300   0.578  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.150  -1.355   0.388  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.629  -2.424   0.014  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.269  -1.107   0.644  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.652   0.183   1.064  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.340   1.161   1.231  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.974   0.440   1.295  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.961  -0.525   1.131  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.292  -0.224   1.373  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.125  -0.037   0.248  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.580  -0.168  -0.877  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.532   0.288   0.367  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.068   0.416   1.625  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.353   0.338   2.765  0.00  0.00           O+0
HETATM   23  C   UNK     0       8.441   0.647   1.808  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.250   0.745   0.712  0.00  0.00           C+0
HETATM   25  O   UNK     0      10.618   0.973   0.895  0.00  0.00           O+0
HETATM   26  C   UNK     0       8.735   0.622  -0.546  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.347   0.391  -0.720  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.896   0.388  -2.113  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.582   1.765  -2.640  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.555   2.552  -1.918  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.531  -1.763   0.721  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.201  -2.087   0.471  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.879  -3.476   0.086  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.425  -4.348   1.210  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.517  -4.455   2.294  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.128  -1.342   1.171  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.462  -1.570   0.949  0.00  0.00           C+0
HETATM   38  O   UNK     0      -6.210  -2.402   1.772  0.00  0.00           O+0
HETATM   39  C   UNK     0      -6.151  -0.970  -0.131  0.00  0.00           C+0
HETATM   40  C   UNK     0      -7.531  -1.328  -0.331  0.00  0.00           C+0
HETATM   41  O   UNK     0      -8.104  -2.164   0.460  0.00  0.00           O+0
HETATM   42  O   UNK     0      -8.323  -0.843  -1.335  0.00  0.00           O+0
HETATM   43  H   UNK     0      -9.154   4.748  -0.461  0.00  0.00           H+0
HETATM   44  H   UNK     0      -8.420   3.803  -1.768  0.00  0.00           H+0
HETATM   45  H   UNK     0      -7.502   5.185  -1.018  0.00  0.00           H+0
HETATM   46  H   UNK     0      -6.631   3.807   0.641  0.00  0.00           H+0
HETATM   47  H   UNK     0      -8.296   3.268   1.049  0.00  0.00           H+0
HETATM   48  H   UNK     0      -8.335   1.663  -0.688  0.00  0.00           H+0
HETATM   49  H   UNK     0      -7.007   1.374   0.476  0.00  0.00           H+0
HETATM   50  H   UNK     0      -6.708   2.736  -2.306  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.374   2.505  -1.184  0.00  0.00           H+0
HETATM   52  H   UNK     0      -6.898   0.253  -2.493  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.200   0.826  -2.809  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.501   0.731  -1.366  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.027   2.070   1.533  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.305   1.423   1.619  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.455   0.207   3.039  0.00  0.00           H+0
HETATM   58  H   UNK     0       8.864   0.748   2.817  0.00  0.00           H+0
HETATM   59  H   UNK     0      11.269   1.056   0.140  0.00  0.00           H+0
HETATM   60  H   UNK     0       9.356   0.695  -1.413  0.00  0.00           H+0
HETATM   61  H   UNK     0       7.768  -0.036  -2.752  0.00  0.00           H+0
HETATM   62  H   UNK     0       6.075  -0.283  -2.320  0.00  0.00           H+0
HETATM   63  H   UNK     0       6.301   1.721  -3.725  0.00  0.00           H+0
HETATM   64  H   UNK     0       7.552   2.332  -2.631  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.527   2.211  -2.148  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.748   2.522  -0.827  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.629   3.611  -2.285  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.266  -2.539   0.583  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.818  -3.987  -0.324  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.176  -3.537  -0.755  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.534  -4.149   1.660  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.369  -5.396   0.790  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.240  -5.235   3.031  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.485  -4.734   1.858  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.535  -3.486   2.821  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.656  -1.835   2.022  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.767  -2.857   2.557  0.00  0.00           H+0
HETATM   78  H   UNK     0      -9.021  -1.335  -1.853  0.00  0.00           H+0
CONECT    1    2   43   44   45                                             
CONECT    2    1    3   46   47                                             
CONECT    3    2    4   48   49                                             
CONECT    4    3    5   50   51                                             
CONECT    5    4    6   52   53                                             
CONECT    6    5    7   39                                                  
CONECT    7    6    8   54                                                  
CONECT    8    7    9   36                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   32                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13   55                                                       
CONECT   15   13   16   56                                                  
CONECT   16   15   17   31                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   27                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   57                                                       
CONECT   23   21   24   58                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24   59                                                       
CONECT   26   24   27   60                                                  
CONECT   27   26   28   20                                                  
CONECT   28   27   29   61   62                                             
CONECT   29   28   30   63   64                                             
CONECT   30   29   65   66   67                                             
CONECT   31   16   32   68                                                  
CONECT   32   31   33   12                                                  
CONECT   33   32   34   69   70                                             
CONECT   34   33   35   71   72                                             
CONECT   35   34   73   74   75                                             
CONECT   36    8   37   76                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37   77                                                       
CONECT   39   37   40    6                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   78                                                       
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    2                                                            
CONECT   47    2                                                            
CONECT   48    3                                                            
CONECT   49    3                                                            
CONECT   50    4                                                            
CONECT   51    4                                                            
CONECT   52    5                                                            
CONECT   53    5                                                            
CONECT   54    7                                                            
CONECT   55   14                                                            
CONECT   56   15                                                            
CONECT   57   22                                                            
CONECT   58   23                                                            
CONECT   59   25                                                            
CONECT   60   26                                                            
CONECT   61   28                                                            
CONECT   62   28                                                            
CONECT   63   29                                                            
CONECT   64   29                                                            
CONECT   65   30                                                            
CONECT   66   30                                                            
CONECT   67   30                                                            
CONECT   68   31                                                            
CONECT   69   33                                                            
CONECT   70   33                                                            
CONECT   71   34                                                            
CONECT   72   34                                                            
CONECT   73   35                                                            
CONECT   74   35                                                            
CONECT   75   35                                                            
CONECT   76   36                                                            
CONECT   77   38                                                            
CONECT   78   42                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  160    0
END

RDKit          3D

78 80  0  0  0  0  0  0  0  0999 V2000
   -8.1769    4.3149   -0.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5806    3.4062    0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3118    2.0054   -0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3655    2.0523   -1.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0331    0.6930   -2.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4418   -0.1418   -0.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0699    0.0729   -0.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4127   -0.5113    0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0715   -0.2998    0.5783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1498   -1.3548    0.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6292   -2.4235    0.0141 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2687   -1.1070    0.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6517    0.1834    1.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3397    1.1608    1.2314 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9738    0.4404    1.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9610   -0.5249    1.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2918   -0.2238    1.3731 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1251   -0.0365    0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5805   -0.1676   -0.8770 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5322    0.2879    0.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0679    0.4162    1.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3532    0.3376    2.7655 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4414    0.6469    1.8076 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2500    0.7446    0.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6184    0.9727    0.8954 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7350    0.6222   -0.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3471    0.3909   -0.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8962    0.3884   -2.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5825    1.7646   -2.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5547    2.5516   -1.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5311   -1.7633    0.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2007   -2.0869    0.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8787   -3.4764    0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4246   -4.3478    1.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5172   -4.4549    2.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1282   -1.3417    1.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4624   -1.5703    0.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2099   -2.4024    1.7719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1506   -0.9700   -0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5314   -1.3282   -0.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1039   -2.1643    0.4600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3229   -0.8426   -1.3349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1541    4.7476   -0.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4200    3.8034   -1.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5023    5.1846   -1.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6311    3.8073    0.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2964    3.2677    1.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3346    1.6630   -0.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0073    1.3742    0.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7082    2.7364   -2.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3738    2.5051   -1.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8976    0.2529   -2.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1999    0.8264   -2.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5011    0.7311   -1.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0270    2.0695    1.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3045    1.4234    1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4550    0.2068    3.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8640    0.7483    2.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2686    1.0557    0.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3557    0.6954   -1.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7680   -0.0360   -2.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0749   -0.2832   -2.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3015    1.7214   -3.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5522    2.3315   -2.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5273    2.2112   -2.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7483    2.5222   -0.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6293    3.6106   -2.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2660   -2.5394    0.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8177   -3.9866   -0.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1764   -3.5371   -0.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5338   -4.1485    1.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3689   -5.3961    0.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2402   -5.2350    3.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4852   -4.7337    1.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5353   -3.4858    2.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6562   -1.8352    2.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7668   -2.8565    2.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0207   -1.3354   -1.8534 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
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 27 28  1  0
 28 29  1  0
 29 30  1  0
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 32 33  1  0
 33 34  1  0
 34 35  1  0
  8 36  2  0
 36 37  1  0
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 37 39  2  0
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 32 12  1  0
 27 20  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  2 47  1  0
  3 48  1  0
  3 49  1  0
  4 50  1  0
  4 51  1  0
  5 52  1  0
  5 53  1  0
  7 54  1  0
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 34 71  1  0
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 35 74  1  0
 35 75  1  0
 36 76  1  0
 38 77  1  0
 42 78  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Cytonate b	Generator

Chemical Formula

Not Available

Average Mass

Not Available

Monoisotopic Mass

Not Available

IUPAC Name

4-[4-(2,4-dihydroxy-6-propylbenzoyloxy)-2-hydroxy-6-propylbenzoyloxy]-2-hydroxy-6-pentylbenzoic acid

Traditional Name

4-[4-(2,4-dihydroxy-6-propylbenzoyloxy)-2-hydroxy-6-propylbenzoyloxy]-2-hydroxy-6-pentylbenzoic acid

CAS Registry Number

Not Available

SMILES

CCCCCC1=CC(OC(=O)C2=C(O)C=C(OC(=O)C3=C(O)C=C(O)C=C3CCC)C=C2CCC)=CC(O)=C1C(O)=O

InChI Identifier

InChI=1S/C32H36O10/c1-4-7-8-11-20-14-23(16-25(35)27(20)30(37)38)42-32(40)29-19(10-6-3)13-22(17-26(29)36)41-31(39)28-18(9-5-2)12-21(33)15-24(28)34/h12-17,33-36H,4-11H2,1-3H3,(H,37,38)

InChI Key

NUJLMXRQKUYQKE-UHFFFAOYSA-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
Cytonaema sp.	NPAtlas	10843568

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Depsides and depsidones

Sub Class

Not Available

Direct Parent

Depsides and depsidones

Alternative Parents

Substituents

Depside backbone
P-hydroxybenzoic acid ester
O-hydroxybenzoic acid ester
Dihydroxybenzoic acid
Hydroxybenzoic acid
Phenol ester
Salicylic acid or derivatives
Benzoate ester
Salicylic acid
Benzoic acid
Phenylpropane
Benzoic acid or derivatives
Tricarboxylic acid or derivatives
Resorcinol
Phenoxy compound
Benzoyl
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Carboxylic acid ester
Carboxylic acid derivative
Carboxylic acid
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

resorcinols (CHEBI:65718 )
benzoate ester (CHEBI:65718 )
monohydroxybenzoic acid (CHEBI:65718 )

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	5.62	ALOGPS
logP	10.79	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	2.8	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	170.82 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	156.78 m³·mol⁻¹	ChemAxon
Polarizability	62.68 Å³	ChemAxon
Number of Rings	3	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

NPAtlas ID

NPA017364

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00047037

Chemspider ID

430459

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

65718

Good Scents ID

Not Available

References

General References

Showing NP-Card for Cytonic acid B (NP0003300)

MOL for NP0003300 (Cytonic acid B)

3D MOL for NP0003300 (Cytonic acid B)

3D SDF for NP0003300 (Cytonic acid B)

3D-SDF for NP0003300 (Cytonic acid B)

PDB for NP0003300 (Cytonic acid B)

3D PDB for NP0003300 (Cytonic acid B)

SMILES for NP0003300 (Cytonic acid B)

INCHI for NP0003300 (Cytonic acid B)

Structure for NP0003300 (Cytonic acid B)

3D Structure for NP0003300 (Cytonic acid B)