NP-MRD: Showing NP-Card for Monensin (NP0021680)

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Record Information

Version

2.0

Created at

2021-01-06 06:57:25 UTC

Updated at

2021-07-15 17:36:59 UTC

NP-MRD ID

NP0021680

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Monensin

Provided By

NPAtlas

Description

Monensin, also known as rumensin or monensin sodium, belongs to the class of organic compounds known as heterocyclic fatty acids. These are fatty acids containing a heterocyclic attached to the acyl chain. Monensin is found in Apis cerana, Streptomyces cinnamonensis, Streptomyces glaucescens and Unknown-fungus sp.. Monensin was first documented in 1967 (PMID: 5596158). Based on a literature review a significant number of articles have been published on Monensin (PMID: 34359115) (PMID: 34331709) (PMID: 34288928) (PMID: 34271220) (PMID: 34245241) (PMID: 34215081).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108013D          

109113  0  0  0  0            999 V2000
    1.4406    3.6478   -0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4461    2.6582    0.1788 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9727    1.2173    0.2157 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1863    0.4520    0.6862 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2071    0.5135   -0.2554 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1621   -0.3794    0.2221 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0251   -0.7517   -0.9755 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5811    0.3850   -1.4414 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8178    0.7404   -1.0877 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5875    0.9275   -2.2593 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7787    2.1211   -0.4253 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2804    3.0893   -1.2643 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5678   -0.1709   -0.1829 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0592    0.1541   -0.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3892   -1.5712   -0.7097 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9228   -1.8921   -0.6669 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6974   -3.0753   -1.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4060   -1.5446    0.7915 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0107   -0.9794    0.9636 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5518   -1.2800    2.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4047    0.7616   -1.0803 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0838    0.5754   -0.7873 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0226    0.3384    0.6999 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2842    0.6025    1.4384 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0434    0.2219    2.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6971    2.0300    1.4122 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0387    2.0444    0.7099 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4908    0.6059    0.9965 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2218    0.6583    2.3024 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8795   -0.6403    2.5551 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1034   -0.3563    3.2198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0948   -1.5493    1.3853 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3915   -2.2842    1.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8137   -1.0329    0.0583 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8205   -1.1848   -1.0554 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0811   -0.5314   -2.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0720   -0.3987   -0.9178 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8691    0.9796   -0.8976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3857    1.6112    0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1524   -0.7017   -1.9156 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8356   -0.4881   -3.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6521   -2.1136   -1.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5090   -2.8920   -2.7007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2419   -2.4458   -0.5418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4154    0.3108    0.0141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3594   -0.1583    0.9910 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9956    1.1185    1.1927 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9292    4.1107    0.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7391    3.3228   -1.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0023    4.5163   -0.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7370    2.9128    1.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3855    2.7659   -0.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5538    0.9649    1.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8104    0.1054    0.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2872   -1.1141   -1.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2256    1.7516   -2.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7894    2.4095   -0.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1407    2.0374    0.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6975    3.7192   -0.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2961   -0.0685    0.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3471    0.9612    0.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2305    0.4554   -1.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6561   -0.7792   -0.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7418   -1.5783   -1.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9263   -2.3351   -0.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6936   -2.2503    0.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1772   -3.9060   -1.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1382   -2.7350   -2.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6490   -3.4947   -1.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4345   -2.4412    0.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8286   -1.7444    1.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3770   -1.5312    0.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6344   -1.9012    2.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3349   -1.8592    2.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3679   -0.3476    2.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5868    1.4259   -1.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7733   -0.2519   -1.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7027    1.4135   -1.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4775   -0.3360   -1.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1868   -0.7671    0.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1900    1.0923    3.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7029   -0.6188    3.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0102   -0.1244    3.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8372    2.4561    2.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9994    2.7093    0.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7295    2.7826    1.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9171    2.1906   -0.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5440    0.9180    3.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9299    1.5366    2.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2942   -1.1473    3.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9304    0.3651    3.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3208   -2.3840    1.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8307   -2.7357    0.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1676   -1.6764    2.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2585   -3.1562    2.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971   -1.5422   -0.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9638   -2.2254   -1.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8853   -1.2399   -3.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0884   -0.1323   -1.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6256    0.3369   -2.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5834   -0.5865    0.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5019    1.4135    0.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9773    1.1504    1.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1373    2.6702    0.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0742   -0.0853   -1.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8035   -0.7609   -3.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7318    0.5989   -3.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0957   -1.1467   -3.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4013   -3.4328   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  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  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  3 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  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
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 34 45  1  0  0  0  0
 28 46  1  1  0  0  0
 23 47  1  0  0  0  0
 47  3  1  0  0  0  0
 19  4  1  0  0  0  0
 46 24  1  0  0  0  0
 16  7  1  0  0  0  0
 45 28  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  2 51  1  0  0  0  0
  2 52  1  0  0  0  0
  4 53  1  1  0  0  0
  6 54  1  1  0  0  0
  7 55  1  6  0  0  0
 10 56  1  0  0  0  0
 11 57  1  0  0  0  0
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 12 59  1  0  0  0  0
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 34 96  1  6  0  0  0
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 37101  1  1  0  0  0
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 40105  1  1  0  0  0
 41106  1  0  0  0  0
 41107  1  0  0  0  0
 41108  1  0  0  0  0
 44109  1  0  0  0  0
M  END

     RDKit          3D

109113  0  0  0  0  0  0  0  0999 V2000
    1.4406    3.6478   -0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4461    2.6582    0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9727    1.2173    0.2157 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1863    0.4520    0.6862 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2071    0.5135   -0.2554 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1621   -0.3794    0.2221 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0251   -0.7517   -0.9755 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5811    0.3850   -1.4414 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8178    0.7404   -1.0877 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5875    0.9275   -2.2593 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7787    2.1211   -0.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2804    3.0893   -1.2643 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5678   -0.1709   -0.1829 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0592    0.1541   -0.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3892   -1.5712   -0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9228   -1.8921   -0.6669 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6974   -3.0753   -1.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4060   -1.5446    0.7915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0107   -0.9794    0.9636 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5518   -1.2800    2.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4047    0.7616   -1.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0838    0.5754   -0.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0226    0.3384    0.6999 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2842    0.6025    1.4384 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0434    0.2219    2.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6971    2.0300    1.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0387    2.0444    0.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4908    0.6059    0.9965 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2218    0.6583    2.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8795   -0.6403    2.5551 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1034   -0.3563    3.2198 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307042108013D          

109113  0  0  0  0            999 V2000
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   -7.0957   -1.1467   -3.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4013   -3.4328   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
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  6 18  1  0  0  0  0
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  3 21  1  0  0  0  0
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 44109  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021680

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]([H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])O[C@]2(O[C@](C([H])([H])[H])(C([H])([H])C2([H])[H])[C@]2([H])O[C@](C([H])([H])C([H])([H])[H])(C([H])([H])C2([H])[H])[C@]2([H])O[C@@]([H])(C([H])([H])[C@@]2([H])C([H])([H])[H])[C@@]2([H])O[C@@](O[H])(C([H])([H])O[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]2([H])C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@@]1([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H62O11/c1-10-34(31-20(3)16-26(43-31)28-19(2)15-21(4)36(41,18-37)46-28)12-11-27(44-34)33(8)13-14-35(47-33)17-25(38)22(5)30(45-35)23(6)29(42-9)24(7)32(39)40/h19-31,37-38,41H,10-18H2,1-9H3,(H,39,40)/t19-,20+,21+,22+,23+,24+,25+,26-,27+,28-,29+,30-,31+,33+,34+,35+,36-/m0/s1

> <INCHI_KEY>
GAOZTHIDHYLHMS-UHFFFAOYSA-N

> <FORMULA>
C36H62O11

> <MOLECULAR_WEIGHT>
670.881

> <EXACT_MASS>
670.429212816

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
75.20009387845188

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R)-4-[(2R,5R,7S,8R,9R)-2-[(2R,2'R,3'R,5R,5'S)-2-ethyl-5'-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3'-methyl-[2,2'-bioxolane]-5-yl]-9-hydroxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoic acid

> <ALOGPS_LOGP>
2.70

> <JCHEM_LOGP>
4.816267208666666

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.107248313315344

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.23615976355167

> <JCHEM_PKA_STRONGEST_BASIC>
-2.928957471028724

> <JCHEM_POLAR_SURFACE_AREA>
153.37

> <JCHEM_REFRACTIVITY>
172.37980000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.33e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R)-4-[(2R,5R,7S,8R,9R)-2-[(2R,2'R,3'R,5R,5'S)-2-ethyl-5'-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3'-methyl-[2,2'-bioxolane]-5-yl]-9-hydroxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

109113  0  0  0  0  0  0  0  0999 V2000
    1.4406    3.6478   -0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4461    2.6582    0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9727    1.2173    0.2157 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1863    0.4520    0.6862 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2071    0.5135   -0.2554 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1621   -0.3794    0.2221 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0251   -0.7517   -0.9755 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5811    0.3850   -1.4414 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8178    0.7404   -1.0877 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5875    0.9275   -2.2593 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7787    2.1211   -0.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2804    3.0893   -1.2643 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5678   -0.1709   -0.1829 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0592    0.1541   -0.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3892   -1.5712   -0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9228   -1.8921   -0.6669 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6974   -3.0753   -1.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4060   -1.5446    0.7915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0107   -0.9794    0.9636 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5518   -1.2800    2.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4047    0.7616   -1.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0838    0.5754   -0.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0226    0.3384    0.6999 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2842    0.6025    1.4384 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0434    0.2219    2.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6971    2.0300    1.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0387    2.0444    0.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4908    0.6059    0.9965 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2218    0.6583    2.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8795   -0.6403    2.5551 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1034   -0.3563    3.2198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0948   -1.5493    1.3853 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3915   -2.2842    1.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8137   -1.0329    0.0583 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8205   -1.1848   -1.0554 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0811   -0.5314   -2.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0720   -0.3987   -0.9178 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8691    0.9796   -0.8976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3857    1.6112    0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1524   -0.7017   -1.9156 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8356   -0.4881   -3.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6521   -2.1136   -1.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5090   -2.8920   -2.7007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2419   -2.4458   -0.5418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4154    0.3108    0.0141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3594   -0.1583    0.9910 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9956    1.1185    1.1927 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9292    4.1107    0.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7391    3.3228   -1.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0023    4.5163   -0.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7370    2.9128    1.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3855    2.7659   -0.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5538    0.9649    1.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8104    0.1054    0.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2872   -1.1141   -1.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2256    1.7516   -2.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7894    2.4095   -0.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1407    2.0374    0.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6975    3.7192   -0.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2961   -0.0685    0.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3471    0.9612    0.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2305    0.4554   -1.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6561   -0.7792   -0.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7418   -1.5783   -1.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9263   -2.3351   -0.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6936   -2.2503    0.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1772   -3.9060   -1.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1382   -2.7350   -2.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6490   -3.4947   -1.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4345   -2.4412    0.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8286   -1.7444    1.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3770   -1.5312    0.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6344   -1.9012    2.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3349   -1.8592    2.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3679   -0.3476    2.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5868    1.4259   -1.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7733   -0.2519   -1.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7027    1.4135   -1.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4775   -0.3360   -1.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1868   -0.7671    0.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1900    1.0923    3.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7029   -0.6188    3.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0102   -0.1244    3.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8372    2.4561    2.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9994    2.7093    0.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7295    2.7826    1.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9171    2.1906   -0.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5440    0.9180    3.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9299    1.5366    2.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2942   -1.1473    3.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9304    0.3651    3.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3208   -2.3840    1.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8307   -2.7357    0.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1676   -1.6764    2.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2585   -3.1562    2.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971   -1.5422   -0.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9638   -2.2254   -1.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8853   -1.2399   -3.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0884   -0.1323   -1.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6256    0.3369   -2.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5834   -0.5865    0.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5019    1.4135    0.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9773    1.1504    1.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1373    2.6702    0.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0742   -0.0853   -1.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8035   -0.7609   -3.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7318    0.5989   -3.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0957   -1.1467   -3.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4013   -3.4328   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  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  1  6
  9 11  1  0
 11 12  1  0
  9 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
  6 18  1  0
 18 19  1  0
 19 20  1  0
  3 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  1
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 37 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  2  0
 42 44  1  0
 34 45  1  0
 28 46  1  1
 23 47  1  0
 47  3  1  0
 19  4  1  0
 46 24  1  0
 16  7  1  0
 45 28  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  2 51  1  0
  2 52  1  0
  4 53  1  1
  6 54  1  1
  7 55  1  6
 10 56  1  0
 11 57  1  0
 11 58  1  0
 12 59  1  0
 13 60  1  1
 14 61  1  0
 14 62  1  0
 14 63  1  0
 15 64  1  0
 15 65  1  0
 16 66  1  1
 17 67  1  0
 17 68  1  0
 17 69  1  0
 18 70  1  0
 18 71  1  0
 19 72  1  6
 20 73  1  0
 20 74  1  0
 20 75  1  0
 21 76  1  0
 21 77  1  0
 22 78  1  0
 22 79  1  0
 23 80  1  6
 25 81  1  0
 25 82  1  0
 25 83  1  0
 26 84  1  0
 26 85  1  0
 27 86  1  0
 27 87  1  0
 29 88  1  0
 29 89  1  0
 30 90  1  1
 31 91  1  0
 32 92  1  1
 33 93  1  0
 33 94  1  0
 33 95  1  0
 34 96  1  6
 35 97  1  6
 36 98  1  0
 36 99  1  0
 36100  1  0
 37101  1  1
 39102  1  0
 39103  1  0
 39104  1  0
 40105  1  1
 41106  1  0
 41107  1  0
 41108  1  0
 44109  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       1.441   3.648  -0.264  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.446   2.658   0.179  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.973   1.217   0.216  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.186   0.452   0.686  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.207   0.514  -0.255  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.162  -0.379   0.222  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.025  -0.752  -0.976  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.581   0.385  -1.441  0.00  0.00           O+0
HETATM    9  C   UNK     0       7.818   0.740  -1.088  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.588   0.928  -2.259  0.00  0.00           O+0
HETATM   11  C   UNK     0       7.779   2.121  -0.425  0.00  0.00           C+0
HETATM   12  O   UNK     0       7.280   3.089  -1.264  0.00  0.00           O+0
HETATM   13  C   UNK     0       8.568  -0.171  -0.183  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.059   0.154  -0.320  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.389  -1.571  -0.710  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.923  -1.892  -0.667  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.697  -3.075  -1.589  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.406  -1.545   0.792  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.011  -0.979   0.964  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.552  -1.280   2.377  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.405   0.762  -1.080  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.084   0.575  -0.787  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.023   0.338   0.700  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.284   0.603   1.438  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.043   0.222   2.897  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.697   2.030   1.412  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.039   2.044   0.710  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.491   0.606   0.997  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.222   0.658   2.302  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.880  -0.640   2.555  0.00  0.00           C+0
HETATM   31  O   UNK     0      -6.103  -0.356   3.220  0.00  0.00           O+0
HETATM   32  C   UNK     0      -5.095  -1.549   1.385  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.391  -2.284   1.612  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.814  -1.033   0.058  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.821  -1.185  -1.055  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.081  -0.531  -2.259  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.072  -0.399  -0.918  0.00  0.00           C+0
HETATM   38  O   UNK     0      -6.869   0.980  -0.898  0.00  0.00           O+0
HETATM   39  C   UNK     0      -7.386   1.611   0.218  0.00  0.00           C+0
HETATM   40  C   UNK     0      -8.152  -0.702  -1.916  0.00  0.00           C+0
HETATM   41  C   UNK     0      -7.836  -0.488  -3.350  0.00  0.00           C+0
HETATM   42  C   UNK     0      -8.652  -2.114  -1.753  0.00  0.00           C+0
HETATM   43  O   UNK     0      -8.509  -2.892  -2.701  0.00  0.00           O+0
HETATM   44  O   UNK     0      -9.242  -2.446  -0.542  0.00  0.00           O+0
HETATM   45  O   UNK     0      -4.415   0.311   0.014  0.00  0.00           O+0
HETATM   46  O   UNK     0      -2.359  -0.158   0.991  0.00  0.00           O+0
HETATM   47  O   UNK     0       0.996   1.119   1.193  0.00  0.00           O+0
HETATM   48  H   UNK     0       0.929   4.111   0.625  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.739   3.323  -1.030  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.002   4.516  -0.720  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.737   2.913   1.240  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.385   2.766  -0.402  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.554   0.965   1.597  0.00  0.00           H+0
HETATM   54  H   UNK     0       5.810   0.105   0.971  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.287  -1.114  -1.754  0.00  0.00           H+0
HETATM   56  H   UNK     0       8.226   1.752  -2.676  0.00  0.00           H+0
HETATM   57  H   UNK     0       8.789   2.410  -0.059  0.00  0.00           H+0
HETATM   58  H   UNK     0       7.141   2.037   0.479  0.00  0.00           H+0
HETATM   59  H   UNK     0       6.697   3.719  -0.734  0.00  0.00           H+0
HETATM   60  H   UNK     0       8.296  -0.069   0.883  0.00  0.00           H+0
HETATM   61  H   UNK     0      10.347   0.961   0.354  0.00  0.00           H+0
HETATM   62  H   UNK     0      10.230   0.455  -1.377  0.00  0.00           H+0
HETATM   63  H   UNK     0      10.656  -0.779  -0.181  0.00  0.00           H+0
HETATM   64  H   UNK     0       8.742  -1.578  -1.758  0.00  0.00           H+0
HETATM   65  H   UNK     0       8.926  -2.335  -0.096  0.00  0.00           H+0
HETATM   66  H   UNK     0       6.694  -2.250   0.362  0.00  0.00           H+0
HETATM   67  H   UNK     0       6.177  -3.906  -1.084  0.00  0.00           H+0
HETATM   68  H   UNK     0       6.138  -2.735  -2.509  0.00  0.00           H+0
HETATM   69  H   UNK     0       7.649  -3.495  -1.981  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.434  -2.441   0.145  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.829  -1.744   1.797  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.377  -1.531   0.242  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.634  -1.901   2.343  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.335  -1.859   2.926  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.368  -0.348   2.909  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.587   1.426  -1.928  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.773  -0.252  -1.393  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.703   1.414  -1.094  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.478  -0.336  -1.300  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.187  -0.767   0.811  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.190   1.092   3.580  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.703  -0.619   3.214  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.010  -0.124   3.075  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.837   2.456   2.426  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.999   2.709   0.890  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.729   2.783   1.165  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.917   2.191  -0.364  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.544   0.918   3.153  0.00  0.00           H+0
HETATM   89  H   UNK     0      -4.930   1.537   2.218  0.00  0.00           H+0
HETATM   90  H   UNK     0      -4.294  -1.147   3.390  0.00  0.00           H+0
HETATM   91  H   UNK     0      -5.930   0.365   3.870  0.00  0.00           H+0
HETATM   92  H   UNK     0      -4.321  -2.384   1.569  0.00  0.00           H+0
HETATM   93  H   UNK     0      -6.831  -2.736   0.731  0.00  0.00           H+0
HETATM   94  H   UNK     0      -7.168  -1.676   2.125  0.00  0.00           H+0
HETATM   95  H   UNK     0      -6.258  -3.156   2.332  0.00  0.00           H+0
HETATM   96  H   UNK     0      -3.897  -1.542  -0.396  0.00  0.00           H+0
HETATM   97  H   UNK     0      -5.964  -2.225  -1.367  0.00  0.00           H+0
HETATM   98  H   UNK     0      -4.885  -1.240  -3.058  0.00  0.00           H+0
HETATM   99  H   UNK     0      -4.088  -0.132  -1.948  0.00  0.00           H+0
HETATM  100  H   UNK     0      -5.626   0.337  -2.654  0.00  0.00           H+0
HETATM  101  H   UNK     0      -7.583  -0.587   0.080  0.00  0.00           H+0
HETATM  102  H   UNK     0      -8.502   1.414   0.194  0.00  0.00           H+0
HETATM  103  H   UNK     0      -6.977   1.150   1.124  0.00  0.00           H+0
HETATM  104  H   UNK     0      -7.137   2.670   0.153  0.00  0.00           H+0
HETATM  105  H   UNK     0      -9.074  -0.085  -1.704  0.00  0.00           H+0
HETATM  106  H   UNK     0      -8.803  -0.761  -3.904  0.00  0.00           H+0
HETATM  107  H   UNK     0      -7.732   0.599  -3.635  0.00  0.00           H+0
HETATM  108  H   UNK     0      -7.096  -1.147  -3.799  0.00  0.00           H+0
HETATM  109  H   UNK     0      -9.401  -3.433  -0.365  0.00  0.00           H+0
CONECT    1    2   48   49   50                                             
CONECT    2    1    3   51   52                                             
CONECT    3    2    4   21   47                                             
CONECT    4    3    5   19   53                                             
CONECT    5    4    6                                                       
CONECT    6    5    7   18   54                                             
CONECT    7    6    8   16   55                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   11   13                                             
CONECT   10    9   56                                                       
CONECT   11    9   12   57   58                                             
CONECT   12   11   59                                                       
CONECT   13    9   14   15   60                                             
CONECT   14   13   61   62   63                                             
CONECT   15   13   16   64   65                                             
CONECT   16   15   17    7   66                                             
CONECT   17   16   67   68   69                                             
CONECT   18    6   19   70   71                                             
CONECT   19   18   20    4   72                                             
CONECT   20   19   73   74   75                                             
CONECT   21    3   22   76   77                                             
CONECT   22   21   23   78   79                                             
CONECT   23   22   24   47   80                                             
CONECT   24   23   25   26   46                                             
CONECT   25   24   81   82   83                                             
CONECT   26   24   27   84   85                                             
CONECT   27   26   28   86   87                                             
CONECT   28   27   29   46   45                                             
CONECT   29   28   30   88   89                                             
CONECT   30   29   31   32   90                                             
CONECT   31   30   91                                                       
CONECT   32   30   33   34   92                                             
CONECT   33   32   93   94   95                                             
CONECT   34   32   35   45   96                                             
CONECT   35   34   36   37   97                                             
CONECT   36   35   98   99  100                                             
CONECT   37   35   38   40  101                                             
CONECT   38   37   39                                                       
CONECT   39   38  102  103  104                                             
CONECT   40   37   41   42  105                                             
CONECT   41   40  106  107  108                                             
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42  109                                                       
CONECT   45   34   28                                                       
CONECT   46   28   24                                                       
CONECT   47   23    3                                                       
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    2                                                            
CONECT   52    2                                                            
CONECT   53    4                                                            
CONECT   54    6                                                            
CONECT   55    7                                                            
CONECT   56   10                                                            
CONECT   57   11                                                            
CONECT   58   11                                                            
CONECT   59   12                                                            
CONECT   60   13                                                            
CONECT   61   14                                                            
CONECT   62   14                                                            
CONECT   63   14                                                            
CONECT   64   15                                                            
CONECT   65   15                                                            
CONECT   66   16                                                            
CONECT   67   17                                                            
CONECT   68   17                                                            
CONECT   69   17                                                            
CONECT   70   18                                                            
CONECT   71   18                                                            
CONECT   72   19                                                            
CONECT   73   20                                                            
CONECT   74   20                                                            
CONECT   75   20                                                            
CONECT   76   21                                                            
CONECT   77   21                                                            
CONECT   78   22                                                            
CONECT   79   22                                                            
CONECT   80   23                                                            
CONECT   81   25                                                            
CONECT   82   25                                                            
CONECT   83   25                                                            
CONECT   84   26                                                            
CONECT   85   26                                                            
CONECT   86   27                                                            
CONECT   87   27                                                            
CONECT   88   29                                                            
CONECT   89   29                                                            
CONECT   90   30                                                            
CONECT   91   31                                                            
CONECT   92   32                                                            
CONECT   93   33                                                            
CONECT   94   33                                                            
CONECT   95   33                                                            
CONECT   96   34                                                            
CONECT   97   35                                                            
CONECT   98   36                                                            
CONECT   99   36                                                            
CONECT  100   36                                                            
CONECT  101   37                                                            
CONECT  102   39                                                            
CONECT  103   39                                                            
CONECT  104   39                                                            
CONECT  105   40                                                            
CONECT  106   41                                                            
CONECT  107   41                                                            
CONECT  108   41                                                            
CONECT  109   44                                                            
MASTER        0    0    0    0    0    0    0    0  109    0  226    0
END

RDKit          3D

109113  0  0  0  0  0  0  0  0999 V2000
    1.4406    3.6478   -0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4461    2.6582    0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9727    1.2173    0.2157 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1863    0.4520    0.6862 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2071    0.5135   -0.2554 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1621   -0.3794    0.2221 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0251   -0.7517   -0.9755 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5811    0.3850   -1.4414 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8178    0.7404   -1.0877 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5875    0.9275   -2.2593 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7787    2.1211   -0.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2804    3.0893   -1.2643 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5678   -0.1709   -0.1829 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0592    0.1541   -0.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3892   -1.5712   -0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9228   -1.8921   -0.6669 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6974   -3.0753   -1.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4060   -1.5446    0.7915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0107   -0.9794    0.9636 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5518   -1.2800    2.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4047    0.7616   -1.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0838    0.5754   -0.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0226    0.3384    0.6999 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.0434    0.2219    2.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6971    2.0300    1.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0387    2.0444    0.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4908    0.6059    0.9965 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2218    0.6583    2.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8795   -0.6403    2.5551 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1034   -0.3563    3.2198 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8137   -1.0329    0.0583 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8205   -1.1848   -1.0554 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0811   -0.5314   -2.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0720   -0.3987   -0.9178 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8691    0.9796   -0.8976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3857    1.6112    0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1524   -0.7017   -1.9156 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8356   -0.4881   -3.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6521   -2.1136   -1.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2419   -2.4458   -0.5418 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3594   -0.1583    0.9910 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9956    1.1185    1.1927 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9292    4.1107    0.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7391    3.3228   -1.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0023    4.5163   -0.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7370    2.9128    1.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3855    2.7659   -0.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5538    0.9649    1.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8104    0.1054    0.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2872   -1.1141   -1.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2256    1.7516   -2.6758 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

Value	Source
Monensin-a-sodium complex	HMDB
Monensin monosodium salt	HMDB
Rumensin	HMDB
Monensin sodium	HMDB
Monensin a sodium complex	HMDB
Coban	HMDB
4-(2-{2-ethyl-5'-[6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3'-methyl-[2,2'-bioxolane]-5-yl}-9-hydroxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl)-3-methoxy-2-methylpentanoate	HMDB

Chemical Formula

C₃₆H₆₂O₁₁

Average Mass

670.8810 Da

Monoisotopic Mass

670.42921 Da

IUPAC Name

(2R,3R,4R)-4-[(2R,5R,7S,8R,9R)-2-[(2R,2'R,3'R,5R,5'S)-2-ethyl-5'-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3'-methyl-[2,2'-bioxolane]-5-yl]-9-hydroxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC1(CCC(O1)C1(C)CCC2(CC(O)C(C)C(O2)C(C)C(OC)C(C)C(O)=O)O1)C1OC(CC1C)C1OC(O)(CO)C(C)CC1C

InChI Identifier

InChI=1S/C36H62O11/c1-10-34(31-20(3)16-26(43-31)28-19(2)15-21(4)36(41,18-37)46-28)12-11-27(44-34)33(8)13-14-35(47-33)17-25(38)22(5)30(45-35)23(6)29(42-9)24(7)32(39)40/h19-31,37-38,41H,10-18H2,1-9H3,(H,39,40)

InChI Key

GAOZTHIDHYLHMS-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
Apis cerana	LOTUS Database	35616633
Streptomyces cinnamonensis	LOTUS Database	35616633
Streptomyces glaucescens	LOTUS Database	35616633
Unknown-fungus sp.	NPAtlas	5596158

Species Where Detected

Species Name	Source	Reference
Streptomyces cinnamonensis A3823.5	KNApSAcK Database	22123792

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as heterocyclic fatty acids. These are fatty acids containing a heterocyclic attached to the acyl chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Heterocyclic fatty acids

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.7	ALOGPS
logP	4.82	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	4.24	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	153.37 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	172.38 m³·mol⁻¹	ChemAxon
Polarizability	75.2 Å³	ChemAxon
Number of Rings	5	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

NPA010274

HMDB ID

HMDB0242687

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00017693

Chemspider ID

4094

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Monensin

METLIN ID

Not Available

PubChem Compound

4243

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Haney ME Jr, Hoehn MM: Monensin, a new biologically active compound. I. Discovery and isolation. Antimicrob Agents Chemother (Bethesda). 1967;7:349-52. doi: 10.1128/AAC.7.3.349. [PubMed:5596158 ]
Mammi LME, Guadagnini M, Mechor G, Cainzos JM, Fusaro I, Palmonari A, Formigoni A: The Use of Monensin for Ketosis Prevention in Dairy Cows during the Transition Period: A Systematic Review. Animals (Basel). 2021 Jul 2;11(7). pii: ani11071988. doi: 10.3390/ani11071988. [PubMed:34359115 ]
Owens J, Hao X, Thomas BW, Stoeckli J, Soden C, Acharya S, Lupwayi N: The effects of amending soil with stored manure from cattle supplemented with 3- nitrooxypropanol on select soil health indicators and hydraulic properties. J Environ Qual. 2021 Jul 31. doi: 10.1002/jeq2.20276. [PubMed:34331709 ]
Harlow BE, Flythe MD, Klotz JL, Harmon DL, Aiken GE: Effect of biochanin A on the rumen microbial community of Holstein steers consuming a high fiber diet and subjected to a subacute acidosis challenge. PLoS One. 2021 Jul 21;16(7):e0253754. doi: 10.1371/journal.pone.0253754. eCollection 2021. [PubMed:34288928 ]
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Showing NP-Card for Monensin (NP0021680)

MOL for NP0021680 (Monensin)

3D MOL for NP0021680 (Monensin)

3D SDF for NP0021680 (Monensin)

3D-SDF for NP0021680 (Monensin)

PDB for NP0021680 (Monensin)

3D PDB for NP0021680 (Monensin)

SMILES for NP0021680 (Monensin)

INCHI for NP0021680 (Monensin)

Structure for NP0021680 (Monensin)

3D Structure for NP0021680 (Monensin)