NP-MRD: Showing NP-Card for Citreamicin alpha (NP0011699)

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Record Information

Version

2.0

Created at

2021-01-05 21:18:38 UTC

Updated at

2021-07-15 17:09:40 UTC

NP-MRD ID

NP0011699

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Citreamicin alpha

Provided By

NPAtlas

Description

Citreamicin alpha is found in Micromonospora citrea. Based on a literature review very few articles have been published on {3-hydroxy-23,24-dimethoxy-7,10-dimethyl-5,8,18,27,29-pentaoxo-9,20-dioxa-6-azaheptacyclo[15.12.0.0²,¹⁴.0⁴,¹².0⁶,¹⁰.0¹⁹,²⁸.0²¹,²⁶]Nonacosa-1(17),2,4(12),13,15,19(28),21,23,25-nonaen-7-yl}methyl 3-methylbutanoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121553D          

 80 86  0  0  0  0            999 V2000
  -11.3799    0.6280    0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5261    1.7150    0.2313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1596    1.5068    0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5846    0.2648    0.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2144    0.0503    0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7121   -1.1736    0.4190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4253   -1.4170    0.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5223   -0.4119    0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0268    0.8649   -0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2323    1.8259   -0.2563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3827    1.1227    0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9193    2.3787   -0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2807    2.5705   -0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8688    3.8205   -0.2393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0633    4.9726   -0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0716   -0.7044    0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3870    0.2630   -0.1337 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5353   -3.0861    0.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1063   -4.3794    0.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7879   -4.7003    0.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8624   -3.7060    0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4726   -4.0389    0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279   -3.0817    0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0431   -1.7842   -0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3154   -1.3973   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6024   -0.0966   -0.1964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2529   -2.3675    0.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0596   -0.7605   -0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8456    0.4391   -0.4300 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4342   -1.2019   -0.2524 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6661   -2.5641   -0.6772 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2923   -2.6759   -2.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8562   -3.5272    0.1385 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0637   -2.7157   -0.5079 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6573   -1.4550   -0.6501 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7043   -1.1659   -1.2470 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6975   -0.5526    0.1045 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9793   -0.8166    1.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7704    0.8367   -0.3759 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9378    1.4998   -0.0893 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4825    1.9607    1.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8710    1.8203    2.1300 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    2.6538    1.1535 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4285    2.8209   -0.2156 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5517    3.6440   -1.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7620    3.5147   -0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7593   -3.7402    0.7696 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.2131    0.2077    1.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0568    0.7129   -0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0383   -2.2332   -2.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3411   -2.1246   -2.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0977   -3.7430   -2.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8591   -4.5097   -0.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2284   -3.7046    1.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3280   -0.2950    2.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7817   -1.9540    1.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0666   -0.7695    1.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5291    0.8652   -1.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9020    1.3964    0.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6575    3.6369    1.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4758    2.0363    1.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6072    1.8391   -0.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1050    4.4903   -0.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2134    4.0723   -1.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8840    4.2930   -0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6179    2.7953   -0.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8104    4.0149    0.9526 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  2  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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
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 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  1  0  0  0
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 42 43  2  0  0  0  0
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 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 19 48  1  0  0  0  0
 48 49  2  0  0  0  0
 13  3  1  0  0  0  0
 28 18  1  0  0  0  0
 38 31  1  0  0  0  0
 11  5  2  0  0  0  0
 28 22  1  0  0  0  0
 48  7  1  0  0  0  0
 34 24  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
  4 53  1  0  0  0  0
 12 54  1  0  0  0  0
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M  END

     RDKit          3D

 80 86  0  0  0  0  0  0  0  0999 V2000
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  -10.5261    1.7150    0.2313 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7121   -1.1736    0.4190 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0268    0.8649   -0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2323    1.8259   -0.2563 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9193    2.3787   -0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.8688    3.8205   -0.2393 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0383   -2.2332   -2.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3411   -2.1246   -2.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8591   -4.5097   -0.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2284   -3.7046    1.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3280   -0.2950    2.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0666   -0.7695    1.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5291    0.8652   -1.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9020    1.3964    0.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6575    3.6369    1.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4758    2.0363    1.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6072    1.8391   -0.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8155    3.0127   -1.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1050    4.4903   -0.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2134    4.0723   -1.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8840    4.2930   -0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6179    2.7953   -0.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8104    4.0149    0.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
  8 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 25 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  6
 32 34  1  0
 32 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  1
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 19 48  1  0
 48 49  2  0
 13  3  1  0
 28 18  1  0
 38 31  1  0
 11  5  2  0
 28 22  1  0
 48  7  1  0
 34 24  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  4 53  1  0
 12 54  1  0
 15 55  1  0
 15 56  1  0
 15 57  1  0
 20 58  1  0
 21 59  1  0
 23 60  1  0
 27 61  1  0
 33 62  1  0
 33 63  1  0
 33 64  1  0
 34 65  1  0
 34 66  1  0
 39 67  1  0
 39 68  1  0
 39 69  1  0
 40 70  1  0
 40 71  1  0
 44 72  1  0
 44 73  1  0
 45 74  1  6
 46 75  1  0
 46 76  1  0
 46 77  1  0
 47 78  1  0
 47 79  1  0
 47 80  1  0
M  END


  Mrv1652307012121553D          

 80 86  0  0  0  0            999 V2000
  -11.3799    0.6280    0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5261    1.7150    0.2313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1596    1.5068    0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5846    0.2648    0.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2144    0.0503    0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7121   -1.1736    0.4190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4253   -1.4170    0.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5223   -0.4119    0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0268    0.8649   -0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2323    1.8259   -0.2563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3827    1.1227    0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9193    2.3787   -0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2807    2.5705   -0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8688    3.8205   -0.2393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0633    4.9726   -0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0716   -0.7044    0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3870    0.2630   -0.1337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6167   -2.0523    0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5353   -3.0861    0.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1063   -4.3794    0.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7879   -4.7003    0.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8624   -3.7060    0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4726   -4.0389    0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279   -3.0817    0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0431   -1.7842   -0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3154   -1.3973   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6024   -0.0966   -0.1964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2529   -2.3675    0.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0596   -0.7605   -0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8456    0.4391   -0.4300 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4342   -1.2019   -0.2524 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6661   -2.5641   -0.6772 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2923   -2.6759   -2.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8562   -3.5272    0.1385 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0637   -2.7157   -0.5079 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6573   -1.4550   -0.6501 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7043   -1.1659   -1.2470 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6975   -0.5526    0.1045 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9793   -0.8166    1.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7704    0.8367   -0.3759 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9378    1.4998   -0.0893 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4825    1.9607    1.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8710    1.8203    2.1300 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    2.6538    1.1535 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4285    2.8209   -0.2156 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5517    3.6440   -1.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7620    3.5147   -0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9562   -2.7788    0.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7593   -3.7402    0.7696 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4628    0.9449    0.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2964   -0.1885   -0.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2131    0.2077    1.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2008   -0.5987    0.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2632    3.2323   -0.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7088    5.8506   -0.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7115    4.8878   -1.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1616    5.0017    0.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8446   -5.1649    0.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4444   -5.7307    0.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7442   -5.0958    0.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0568    0.7129   -0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0383   -2.2332   -2.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3411   -2.1246   -2.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0977   -3.7430   -2.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8591   -4.5097   -0.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2284   -3.7046    1.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3280   -0.2950    2.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7817   -1.9540    1.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0666   -0.7695    1.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5291    0.8652   -1.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9020    1.3964    0.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6575    3.6369    1.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4758    2.0363    1.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6072    1.8391   -0.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8155    3.0127   -1.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1050    4.4903   -0.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2134    4.0723   -1.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8840    4.2930   -0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6179    2.7953   -0.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8104    4.0149    0.9526 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  2  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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 25 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 19 48  1  0  0  0  0
 48 49  2  0  0  0  0
 13  3  1  0  0  0  0
 28 18  1  0  0  0  0
 38 31  1  0  0  0  0
 11  5  2  0  0  0  0
 28 22  1  0  0  0  0
 48  7  1  0  0  0  0
 34 24  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
  4 53  1  0  0  0  0
 12 54  1  0  0  0  0
 15 55  1  0  0  0  0
 15 56  1  0  0  0  0
 15 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 59  1  0  0  0  0
 23 60  1  0  0  0  0
 27 61  1  0  0  0  0
 33 62  1  0  0  0  0
 33 63  1  0  0  0  0
 33 64  1  0  0  0  0
 34 65  1  0  0  0  0
 34 66  1  0  0  0  0
 39 67  1  0  0  0  0
 39 68  1  0  0  0  0
 39 69  1  0  0  0  0
 40 70  1  0  0  0  0
 40 71  1  0  0  0  0
 44 72  1  0  0  0  0
 44 73  1  0  0  0  0
 45 74  1  6  0  0  0
 46 75  1  0  0  0  0
 46 76  1  0  0  0  0
 46 77  1  0  0  0  0
 47 78  1  0  0  0  0
 47 79  1  0  0  0  0
 47 80  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0011699

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(C([H])=C([H])C3=C2C(=O)C2=C(OC4=C(C([H])=C(OC([H])([H])[H])C(OC([H])([H])[H])=C4[H])C2=O)C3=O)=C([H])C2=C1C(=O)N1[C@](OC(=O)[C@@]1(C([H])([H])[H])C([H])([H])OC(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H31NO12/c1-15(2)9-23(38)47-14-35(3)34(44)49-36(4)13-17-10-16-7-8-18-26(24(16)30(41)25(17)33(43)37(35)36)31(42)27-28(39)19-11-21(45-5)22(46-6)12-20(19)48-32(27)29(18)40/h7-8,10-12,15,41H,9,13-14H2,1-6H3/t35-,36+/m1/s1

> <INCHI_KEY>
ITSJHYQNIMLZSR-UHFFFAOYSA-N

> <FORMULA>
C36H31NO12

> <MOLECULAR_WEIGHT>
669.639

> <EXACT_MASS>
669.184625442

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
70.69755662897265

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(7R,10S)-3-hydroxy-23,24-dimethoxy-7,10-dimethyl-5,8,18,27,29-pentaoxo-9,20-dioxa-6-azaheptacyclo[15.12.0.0^{2,14}.0^{4,12}.0^{6,10}.0^{19,28}.0^{21,26}]nonacosa-1(17),2,4(12),13,15,19(28),21(26),22,24-nonaen-7-yl]methyl 3-methylbutanoate

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
4.403493195666666

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.7787435431400995

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6264546613116977

> <JCHEM_POLAR_SURFACE_AREA>
172.03999999999996

> <JCHEM_REFRACTIVITY>
172.21620000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.38e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(7R,10S)-3-hydroxy-23,24-dimethoxy-7,10-dimethyl-5,8,18,27,29-pentaoxo-9,20-dioxa-6-azaheptacyclo[15.12.0.0^{2,14}.0^{4,12}.0^{6,10}.0^{19,28}.0^{21,26}]nonacosa-1(17),2,4(12),13,15,19(28),21(26),22,24-nonaen-7-yl]methyl 3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 80 86  0  0  0  0  0  0  0  0999 V2000
  -11.3799    0.6280    0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5261    1.7150    0.2313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1596    1.5068    0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5846    0.2648    0.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2144    0.0503    0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7121   -1.1736    0.4190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4253   -1.4170    0.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5223   -0.4119    0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0268    0.8649   -0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2323    1.8259   -0.2563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3827    1.1227    0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9193    2.3787   -0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2807    2.5705   -0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8688    3.8205   -0.2393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0633    4.9726   -0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0716   -0.7044    0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3870    0.2630   -0.1337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6167   -2.0523    0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5353   -3.0861    0.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1063   -4.3794    0.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7879   -4.7003    0.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8624   -3.7060    0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4726   -4.0389    0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279   -3.0817    0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0431   -1.7842   -0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3154   -1.3973   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6024   -0.0966   -0.1964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2529   -2.3675    0.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0596   -0.7605   -0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8456    0.4391   -0.4300 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4342   -1.2019   -0.2524 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6661   -2.5641   -0.6772 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2923   -2.6759   -2.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8562   -3.5272    0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0637   -2.7157   -0.5079 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6573   -1.4550   -0.6501 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7043   -1.1659   -1.2470 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6975   -0.5526    0.1045 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9793   -0.8166    1.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7704    0.8367   -0.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9378    1.4998   -0.0893 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4825    1.9607    1.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8710    1.8203    2.1300 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    2.6538    1.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4285    2.8209   -0.2156 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5517    3.6440   -1.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7620    3.5147   -0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9562   -2.7788    0.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7593   -3.7402    0.7696 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4628    0.9449    0.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2964   -0.1885   -0.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2131    0.2077    1.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2008   -0.5987    0.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2632    3.2323   -0.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7088    5.8506   -0.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7115    4.8878   -1.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1616    5.0017    0.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8446   -5.1649    0.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4444   -5.7307    0.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7442   -5.0958    0.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0568    0.7129   -0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0383   -2.2332   -2.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3411   -2.1246   -2.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0977   -3.7430   -2.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8591   -4.5097   -0.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2284   -3.7046    1.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3280   -0.2950    2.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7817   -1.9540    1.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0666   -0.7695    1.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5291    0.8652   -1.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9020    1.3964    0.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6575    3.6369    1.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4758    2.0363    1.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6072    1.8391   -0.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8155    3.0127   -1.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1050    4.4903   -0.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2134    4.0723   -1.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8840    4.2930   -0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6179    2.7953   -0.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8104    4.0149    0.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
  8 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 25 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  6
 32 34  1  0
 32 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  1
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 19 48  1  0
 48 49  2  0
 13  3  1  0
 28 18  1  0
 38 31  1  0
 11  5  2  0
 28 22  1  0
 48  7  1  0
 34 24  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  4 53  1  0
 12 54  1  0
 15 55  1  0
 15 56  1  0
 15 57  1  0
 20 58  1  0
 21 59  1  0
 23 60  1  0
 27 61  1  0
 33 62  1  0
 33 63  1  0
 33 64  1  0
 34 65  1  0
 34 66  1  0
 39 67  1  0
 39 68  1  0
 39 69  1  0
 40 70  1  0
 40 71  1  0
 44 72  1  0
 44 73  1  0
 45 74  1  6
 46 75  1  0
 46 76  1  0
 46 77  1  0
 47 78  1  0
 47 79  1  0
 47 80  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     -11.380   0.628   0.473  0.00  0.00           C+0
HETATM    2  O   UNK     0     -10.526   1.715   0.231  0.00  0.00           O+0
HETATM    3  C   UNK     0      -9.160   1.507   0.163  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.585   0.265   0.323  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.214   0.050   0.256  0.00  0.00           C+0
HETATM    6  O   UNK     0      -6.712  -1.174   0.419  0.00  0.00           O+0
HETATM    7  C   UNK     0      -5.425  -1.417   0.364  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.522  -0.412   0.133  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.027   0.865  -0.040  0.00  0.00           C+0
HETATM   10  O   UNK     0      -4.232   1.826  -0.256  0.00  0.00           O+0
HETATM   11  C   UNK     0      -6.383   1.123   0.018  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.919   2.379  -0.148  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.281   2.571  -0.078  0.00  0.00           C+0
HETATM   14  O   UNK     0      -8.869   3.821  -0.239  0.00  0.00           O+0
HETATM   15  C   UNK     0      -8.063   4.973  -0.494  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.072  -0.704   0.075  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.387   0.263  -0.134  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.617  -2.052   0.263  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.535  -3.086   0.500  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.106  -4.379   0.684  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.788  -4.700   0.644  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.862  -3.706   0.414  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.473  -4.039   0.381  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.428  -3.082   0.161  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.043  -1.784  -0.027  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.315  -1.397  -0.001  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.602  -0.097  -0.196  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.253  -2.368   0.220  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.060  -0.761  -0.248  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.846   0.439  -0.430  0.00  0.00           O+0
HETATM   31  N   UNK     0       3.434  -1.202  -0.252  0.00  0.00           N+0
HETATM   32  C   UNK     0       3.666  -2.564  -0.677  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.292  -2.676  -2.130  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.856  -3.527   0.139  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.064  -2.716  -0.508  0.00  0.00           O+0
HETATM   36  C   UNK     0       5.657  -1.455  -0.650  0.00  0.00           C+0
HETATM   37  O   UNK     0       6.704  -1.166  -1.247  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.697  -0.553   0.105  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.979  -0.817   1.555  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.770   0.837  -0.376  0.00  0.00           C+0
HETATM   41  O   UNK     0       5.938   1.500  -0.089  0.00  0.00           O+0
HETATM   42  C   UNK     0       6.482   1.961   1.055  0.00  0.00           C+0
HETATM   43  O   UNK     0       5.871   1.820   2.130  0.00  0.00           O+0
HETATM   44  C   UNK     0       7.809   2.654   1.153  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.428   2.821  -0.216  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.552   3.644  -1.133  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.762   3.515  -0.056  0.00  0.00           C+0
HETATM   48  C   UNK     0      -4.956  -2.779   0.553  0.00  0.00           C+0
HETATM   49  O   UNK     0      -5.759  -3.740   0.770  0.00  0.00           O+0
HETATM   50  H   UNK     0     -12.463   0.945   0.476  0.00  0.00           H+0
HETATM   51  H   UNK     0     -11.296  -0.189  -0.270  0.00  0.00           H+0
HETATM   52  H   UNK     0     -11.213   0.208   1.507  0.00  0.00           H+0
HETATM   53  H   UNK     0      -9.201  -0.599   0.510  0.00  0.00           H+0
HETATM   54  H   UNK     0      -6.263   3.232  -0.337  0.00  0.00           H+0
HETATM   55  H   UNK     0      -8.709   5.851  -0.461  0.00  0.00           H+0
HETATM   56  H   UNK     0      -7.712   4.888  -1.562  0.00  0.00           H+0
HETATM   57  H   UNK     0      -7.162   5.002   0.122  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.845  -5.165   0.866  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.444  -5.731   0.791  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.744  -5.096   0.537  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.057   0.713  -0.364  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.038  -2.233  -2.813  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.341  -2.125  -2.287  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.098  -3.743  -2.377  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.859  -4.510  -0.400  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.228  -3.705   1.153  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.328  -0.295   2.264  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.782  -1.954   1.668  0.00  0.00           H+0
HETATM   69  H   UNK     0       6.067  -0.770   1.758  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.529   0.865  -1.474  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.902   1.396   0.091  0.00  0.00           H+0
HETATM   72  H   UNK     0       7.657   3.637   1.640  0.00  0.00           H+0
HETATM   73  H   UNK     0       8.476   2.036   1.767  0.00  0.00           H+0
HETATM   74  H   UNK     0       8.607   1.839  -0.697  0.00  0.00           H+0
HETATM   75  H   UNK     0       6.816   3.013  -1.676  0.00  0.00           H+0
HETATM   76  H   UNK     0       7.105   4.490  -0.592  0.00  0.00           H+0
HETATM   77  H   UNK     0       8.213   4.072  -1.914  0.00  0.00           H+0
HETATM   78  H   UNK     0       9.884   4.293  -0.848  0.00  0.00           H+0
HETATM   79  H   UNK     0      10.618   2.795  -0.070  0.00  0.00           H+0
HETATM   80  H   UNK     0       9.810   4.015   0.953  0.00  0.00           H+0
CONECT    1    2   50   51   52                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   13                                                  
CONECT    4    3    5   53                                                  
CONECT    5    4    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   48                                                  
CONECT    8    7    9   16                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12    5                                                  
CONECT   12   11   13   54                                                  
CONECT   13   12   14    3                                                  
CONECT   14   13   15                                                       
CONECT   15   14   55   56   57                                             
CONECT   16    8   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   28                                                  
CONECT   19   18   20   48                                                  
CONECT   20   19   21   58                                                  
CONECT   21   20   22   59                                                  
CONECT   22   21   23   28                                                  
CONECT   23   22   24   60                                                  
CONECT   24   23   25   34                                                  
CONECT   25   24   26   29                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26   61                                                       
CONECT   28   26   18   22                                                  
CONECT   29   25   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   38                                                  
CONECT   32   31   33   34   35                                             
CONECT   33   32   62   63   64                                             
CONECT   34   32   24   65   66                                             
CONECT   35   32   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40   31                                             
CONECT   39   38   67   68   69                                             
CONECT   40   38   41   70   71                                             
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   72   73                                             
CONECT   45   44   46   47   74                                             
CONECT   46   45   75   76   77                                             
CONECT   47   45   78   79   80                                             
CONECT   48   19   49    7                                                  
CONECT   49   48                                                            
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    4                                                            
CONECT   54   12                                                            
CONECT   55   15                                                            
CONECT   56   15                                                            
CONECT   57   15                                                            
CONECT   58   20                                                            
CONECT   59   21                                                            
CONECT   60   23                                                            
CONECT   61   27                                                            
CONECT   62   33                                                            
CONECT   63   33                                                            
CONECT   64   33                                                            
CONECT   65   34                                                            
CONECT   66   34                                                            
CONECT   67   39                                                            
CONECT   68   39                                                            
CONECT   69   39                                                            
CONECT   70   40                                                            
CONECT   71   40                                                            
CONECT   72   44                                                            
CONECT   73   44                                                            
CONECT   74   45                                                            
CONECT   75   46                                                            
CONECT   76   46                                                            
CONECT   77   46                                                            
CONECT   78   47                                                            
CONECT   79   47                                                            
CONECT   80   47                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  172    0
END

RDKit          3D

80 86  0  0  0  0  0  0  0  0999 V2000
  -11.3799    0.6280    0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5261    1.7150    0.2313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1596    1.5068    0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5846    0.2648    0.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2144    0.0503    0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7121   -1.1736    0.4190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4253   -1.4170    0.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5223   -0.4119    0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0268    0.8649   -0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2323    1.8259   -0.2563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3827    1.1227    0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9193    2.3787   -0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2807    2.5705   -0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8688    3.8205   -0.2393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0633    4.9726   -0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0716   -0.7044    0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3870    0.2630   -0.1337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6167   -2.0523    0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5353   -3.0861    0.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1063   -4.3794    0.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7879   -4.7003    0.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8624   -3.7060    0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4726   -4.0389    0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279   -3.0817    0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0431   -1.7842   -0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3154   -1.3973   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6024   -0.0966   -0.1964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2529   -2.3675    0.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0596   -0.7605   -0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8456    0.4391   -0.4300 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4342   -1.2019   -0.2524 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6661   -2.5641   -0.6772 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2923   -2.6759   -2.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8562   -3.5272    0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0637   -2.7157   -0.5079 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6573   -1.4550   -0.6501 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7043   -1.1659   -1.2470 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6975   -0.5526    0.1045 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9793   -0.8166    1.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7704    0.8367   -0.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9378    1.4998   -0.0893 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4825    1.9607    1.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8710    1.8203    2.1300 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    2.6538    1.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4285    2.8209   -0.2156 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5517    3.6440   -1.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7620    3.5147   -0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9562   -2.7788    0.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7593   -3.7402    0.7696 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4628    0.9449    0.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2964   -0.1885   -0.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2131    0.2077    1.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2008   -0.5987    0.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2632    3.2323   -0.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7088    5.8506   -0.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7115    4.8878   -1.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1616    5.0017    0.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8446   -5.1649    0.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4444   -5.7307    0.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7442   -5.0958    0.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0568    0.7129   -0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0383   -2.2332   -2.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3411   -2.1246   -2.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0977   -3.7430   -2.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8591   -4.5097   -0.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2284   -3.7046    1.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3280   -0.2950    2.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7817   -1.9540    1.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0666   -0.7695    1.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5291    0.8652   -1.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9020    1.3964    0.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6575    3.6369    1.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4758    2.0363    1.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6072    1.8391   -0.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8155    3.0127   -1.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1050    4.4903   -0.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2134    4.0723   -1.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8840    4.2930   -0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6179    2.7953   -0.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8104    4.0149    0.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
{3-hydroxy-23,24-dimethoxy-7,10-dimethyl-5,8,18,27,29-pentaoxo-9,20-dioxa-6-azaheptacyclo[15.12.0.0,.0,.0,.0,.0,]nonacosa-1(17),2,4(12),13,15,19(28),21,23,25-nonaen-7-yl}methyl 3-methylbutanoic acid	Generator
{3-hydroxy-23,24-dimethoxy-7,10-dimethyl-5,8,18,27,29-pentaoxo-9,20-dioxa-6-azaheptacyclo[15.12.0.0²,¹⁴.0⁴,¹².0⁶,¹⁰.0¹⁹,²⁸.0²¹,²⁶]nonacosa-1(17),2,4(12),13,15,19(28),21,23,25-nonaen-7-yl}methyl 3-methylbutanoic acid	Generator

Chemical Formula

C₃₆H₃₁NO₁₂

Average Mass

669.6390 Da

Monoisotopic Mass

669.18463 Da

IUPAC Name

[(7R,10S)-3-hydroxy-23,24-dimethoxy-7,10-dimethyl-5,8,18,27,29-pentaoxo-9,20-dioxa-6-azaheptacyclo[15.12.0.0^{2,14}.0^{4,12}.0^{6,10}.0^{19,28}.0^{21,26}]nonacosa-1(17),2,4(12),13,15,19(28),21(26),22,24-nonaen-7-yl]methyl 3-methylbutanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=C(OC)C=C2C(=O)C3=C(OC2=C1)C(=O)C1=C(C3=O)C2=C(O)C3=C(CC4(C)OC(=O)C(C)(COC(=O)CC(C)C)N4C3=O)C=C2C=C1

InChI Identifier

InChI=1S/C36H31NO12/c1-15(2)9-23(38)47-14-35(3)34(44)49-36(4)13-17-10-16-7-8-18-26(24(16)30(41)25(17)33(43)37(35)36)31(42)27-28(39)19-11-21(45-5)22(46-6)12-20(19)48-32(27)29(18)40/h7-8,10-12,15,41H,9,13-14H2,1-6H3

InChI Key

ITSJHYQNIMLZSR-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
Micromonospora citrea	NPAtlas	2358403

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Xanthones

Alternative Parents

Substituents

Phenanthrol
Xanthone
Naphthopyranone
Phenanthrene
Naphthopyran
Isoquinolone
1-naphthol
Chromone
Naphthalene
Alpha-amino acid or derivatives
Tetrahydroisoquinoline
Aryl ketone
Phenol ether
Anisole
Fatty acid ester
Phenol
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Dicarboxylic acid or derivatives
Fatty acyl
Benzenoid
Oxazolidinone
Pyran
Tertiary carboxylic acid amide
Oxazolidine
Vinylogous acid
Heteroaromatic compound
Carboxamide group
Carboxylic acid ester
Ketone
Lactam
Lactone
Ether
Carboxylic acid derivative
Oxacycle
Azacycle
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organonitrogen compound
Carbonyl group
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.52	ALOGPS
logP	4.4	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	6.78	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	172.04 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	172.22 m³·mol⁻¹	ChemAxon
Polarizability	70.7 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA019143

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8093455

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9917808

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Citreamicin alpha (NP0011699)

MOL for NP0011699 (Citreamicin alpha)

3D MOL for NP0011699 (Citreamicin alpha)

3D SDF for NP0011699 (Citreamicin alpha)

3D-SDF for NP0011699 (Citreamicin alpha)

PDB for NP0011699 (Citreamicin alpha)

3D PDB for NP0011699 (Citreamicin alpha)

SMILES for NP0011699 (Citreamicin alpha)

INCHI for NP0011699 (Citreamicin alpha)

Structure for NP0011699 (Citreamicin alpha)

3D Structure for NP0011699 (Citreamicin alpha)