NP-MRD: Showing NP-Card for Macrolactin O (NP0007279)

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Record Information

Version

2.0

Created at

2020-12-09 04:07:06 UTC

Updated at

2021-07-15 16:57:09 UTC

NP-MRD ID

NP0007279

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Macrolactin O

Provided By

NPAtlas

Description

Macrolactin O is found in Bacillus and Bacillus sp. AH159-1.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119503D          

 84 85  0  0  0  0            999 V2000
   -3.3469    4.9274    0.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1149    3.5027    0.1864 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4342    2.8532   -0.1705 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1759    1.4918   -0.7336 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1279    0.4751   -0.1412 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6948   -0.3703   -1.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1152   -1.4998   -1.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8507   -1.9790   -0.9552 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8785   -2.5181   -2.0077 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3916   -3.8640   -1.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1362   -4.8102   -1.8570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0353   -4.1288   -1.0831 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.3332   -3.4275    0.7725 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.3060   -2.1054    2.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0416   -0.0653    1.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2162   -2.9314   -1.8023 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5778   -1.7243   -0.5935 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3314   -2.7397    0.3783 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3019    3.5313   -0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7306    4.3306    1.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6466    3.2192    2.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6763    2.6477    3.2939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4965    2.7278    1.1680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7352    5.6504    0.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1860    5.0717    1.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4071    5.1949    0.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5155    3.5132   -0.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0281    2.7961    0.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1271    1.2267   -0.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6922   -0.0780    0.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0701   -1.7666   -2.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4315   -2.5018   -2.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7338   -5.1674   -1.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7540   -2.8920    0.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9968   -4.2115    0.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251   -3.9262    2.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5966   -2.0886    3.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5469   -0.9323    2.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421    0.6461    1.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1841   -0.0251    1.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6022   -0.2711    1.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6031    0.9131   -0.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5624    1.6869   -2.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9346    1.4099   -2.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9893    2.9719   -0.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6382   -0.6856   -2.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3736    0.1863   -0.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5834   -2.1810    0.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1723   -3.1548   -1.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9573   -1.9807   -1.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3113   -3.6177   -0.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5372    2.0966    1.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9643    1.7286   -0.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0557    3.8267   -1.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7181    5.4108    0.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7704    5.1065    2.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 20 21  1  0  0  0  0
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 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
 20 33  1  0  0  0  0
 33 34  1  0  0  0  0
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 31 22  1  0  0  0  0
  1 41  1  0  0  0  0
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  2 44  1  6  0  0  0
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M  END

     RDKit          3D

 84 85  0  0  0  0  0  0  0  0999 V2000
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   -3.1149    3.5027    0.1864 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.6948   -0.3703   -1.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6031    0.9131   -0.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5624    1.6869   -2.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9346    1.4099   -2.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9893    2.9719   -0.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6382   -0.6856   -2.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3736    0.1863   -0.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5834   -2.1810    0.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1723   -3.1548   -1.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9573   -1.9807   -1.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3113   -3.6177   -0.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5372    2.0966    1.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9211    2.1070    2.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9643    1.7286   -0.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0557    3.8267   -1.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7181    5.4108    0.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7704    5.1065    2.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 20 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40  2  1  0
 31 22  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  6
  3 45  1  0
  3 46  1  0
  4 47  1  0
  4 48  1  0
  5 49  1  0
  5 50  1  0
  6 51  1  0
  7 52  1  0
  8 53  1  0
  8 54  1  0
  9 55  1  0
  9 56  1  0
 12 57  1  0
 12 58  1  0
 13 59  1  6
 14 60  1  0
 15 61  1  0
 15 62  1  0
 16 63  1  0
 17 64  1  0
 18 65  1  0
 19 66  1  0
 20 67  1  1
 22 68  1  1
 24 69  1  1
 25 70  1  0
 25 71  1  0
 26 72  1  0
 27 73  1  6
 28 74  1  0
 29 75  1  1
 30 76  1  0
 31 77  1  6
 32 78  1  0
 33 79  1  0
 33 80  1  0
 34 81  1  0
 35 82  1  0
 36 83  1  0
 37 84  1  0
M  END


  Mrv1652307012119503D          

 84 85  0  0  0  0            999 V2000
   -3.3469    4.9274    0.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1149    3.5027    0.1864 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4342    2.8532   -0.1705 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1759    1.4918   -0.7336 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1279    0.4751   -0.1412 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6948   -0.3703   -1.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1152   -1.4998   -1.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8507   -1.9790   -0.9552 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8785   -2.5181   -2.0077 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3916   -3.8640   -1.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1362   -4.8102   -1.8570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0353   -4.1288   -1.0831 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0623   -3.7577    0.3944 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5822   -4.8871    1.0254 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3332   -3.4275    0.7725 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6298   -3.1519    2.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3060   -2.1054    2.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4496   -1.0415    2.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0416   -0.0653    1.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3958    0.2116    1.1738 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8424   -0.1065   -0.0734 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2436   -0.3844   -0.0520 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7752    0.6114   -0.8708 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1345    0.6362   -0.9724 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4897    1.7032   -2.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0358    2.9557   -1.6321 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6805   -0.6726   -1.5236 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0505   -0.7018   -1.1763 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0306   -1.8519   -0.9033 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2162   -2.9314   -1.8023 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5778   -1.7243   -0.5935 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3314   -2.7397    0.3783 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4724    1.8109    1.2765 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8945    2.3657    0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019    3.5313   -0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1278    4.4635    0.9765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7306    4.3306    1.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6466    3.2192    2.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6763    2.6477    3.2939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4965    2.7278    1.1680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7352    5.6504    0.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1860    5.0717    1.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4071    5.1949    0.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5155    3.5132   -0.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0281    2.7961    0.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9799    3.5088   -0.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1271    1.2267   -0.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3952    1.5456   -1.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6922   -0.0780    0.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9835    1.0601    0.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6213   -0.0852   -1.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5766   -2.0840   -2.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3708   -1.2234   -0.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1123   -2.8446   -0.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0701   -1.7666   -2.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4315   -2.5018   -2.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7338   -5.1674   -1.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3342   -3.4769   -1.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7540   -2.8920    0.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2640   -5.6960    0.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5976   -2.5130    0.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9968   -4.2115    0.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251   -3.9262    2.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5966   -2.0886    3.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5469   -0.9323    2.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421    0.6461    1.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1841   -0.0251    1.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6022   -0.2711    1.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6031    0.9131   -0.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5624    1.6869   -2.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9346    1.4099   -2.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9893    2.9719   -0.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6382   -0.6856   -2.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3736    0.1863   -0.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5834   -2.1810    0.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1723   -3.1548   -1.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9573   -1.9807   -1.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3113   -3.6177   -0.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5372    2.0966    1.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9211    2.1070    2.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9643    1.7286   -0.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0557    3.8267   -1.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7181    5.4108    0.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7704    5.1065    2.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  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  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 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  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 20 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40  2  1  0  0  0  0
 31 22  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  2 44  1  6  0  0  0
  3 45  1  0  0  0  0
  3 46  1  0  0  0  0
  4 47  1  0  0  0  0
  4 48  1  0  0  0  0
  5 49  1  0  0  0  0
  5 50  1  0  0  0  0
  6 51  1  0  0  0  0
  7 52  1  0  0  0  0
  8 53  1  0  0  0  0
  8 54  1  0  0  0  0
  9 55  1  0  0  0  0
  9 56  1  0  0  0  0
 12 57  1  0  0  0  0
 12 58  1  0  0  0  0
 13 59  1  6  0  0  0
 14 60  1  0  0  0  0
 15 61  1  0  0  0  0
 15 62  1  0  0  0  0
 16 63  1  0  0  0  0
 17 64  1  0  0  0  0
 18 65  1  0  0  0  0
 19 66  1  0  0  0  0
 20 67  1  1  0  0  0
 22 68  1  1  0  0  0
 24 69  1  1  0  0  0
 25 70  1  0  0  0  0
 25 71  1  0  0  0  0
 26 72  1  0  0  0  0
 27 73  1  6  0  0  0
 28 74  1  0  0  0  0
 29 75  1  1  0  0  0
 30 76  1  0  0  0  0
 31 77  1  6  0  0  0
 32 78  1  0  0  0  0
 33 79  1  0  0  0  0
 33 80  1  0  0  0  0
 34 81  1  0  0  0  0
 35 82  1  0  0  0  0
 36 83  1  0  0  0  0
 37 84  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0007279

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H44O10/c1-21-13-7-3-2-4-8-14-22(32)19-23(33)15-9-5-10-16-24(17-11-6-12-18-26(34)38-21)39-30-29(37)28(36)27(35)25(20-31)40-30/h2,4-6,9-12,16,18,21,23-25,27-31,33,35-37H,3,7-8,13-15,17,19-20H2,1H3/b4-2-,9-5-,11-6-,16-10-,18-12-/t21-,23+,24-,25-,27-,28+,29-,30-/m1/s1

> <INCHI_KEY>
WPGAONUYAGVAII-GQFQEJMVSA-N

> <FORMULA>
C30H44O10

> <MOLECULAR_WEIGHT>
564.672

> <EXACT_MASS>
564.293447617

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
59.8840799167627

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3Z,5Z,8S,9Z,11Z,14S,19Z,24R)-14-hydroxy-24-methyl-8-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-oxacyclotetracosa-3,5,9,11,19-pentaene-2,16-dione

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
2.3847256566666664

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.194100638217918

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.209427218973952

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7860322485602085

> <JCHEM_POLAR_SURFACE_AREA>
162.98

> <JCHEM_REFRACTIVITY>
153.79130000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3Z,5Z,8S,9Z,11Z,14S,19Z,24R)-14-hydroxy-24-methyl-8-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-oxacyclotetracosa-3,5,9,11,19-pentaene-2,16-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 84 85  0  0  0  0  0  0  0  0999 V2000
   -3.3469    4.9274    0.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1149    3.5027    0.1864 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4342    2.8532   -0.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1759    1.4918   -0.7336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1279    0.4751   -0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6948   -0.3703   -1.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1152   -1.4998   -1.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8507   -1.9790   -0.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8785   -2.5181   -2.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3916   -3.8640   -1.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1362   -4.8102   -1.8570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0353   -4.1288   -1.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3314   -2.7397    0.3783 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8945    2.3657    0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019    3.5313   -0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1278    4.4635    0.9765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7306    4.3306    1.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6466    3.2192    2.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6763    2.6477    3.2939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4965    2.7278    1.1680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7352    5.6504    0.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1860    5.0717    1.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4071    5.1949    0.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5155    3.5132   -0.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0281    2.7961    0.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9799    3.5088   -0.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1271    1.2267   -0.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3952    1.5456   -1.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6922   -0.0780    0.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9835    1.0601    0.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6213   -0.0852   -1.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5766   -2.0840   -2.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3708   -1.2234   -0.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1123   -2.8446   -0.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0701   -1.7666   -2.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4315   -2.5018   -2.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7338   -5.1674   -1.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3342   -3.4769   -1.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7540   -2.8920    0.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2640   -5.6960    0.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5976   -2.5130    0.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9968   -4.2115    0.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251   -3.9262    2.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5966   -2.0886    3.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5469   -0.9323    2.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421    0.6461    1.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1841   -0.0251    1.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6022   -0.2711    1.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6031    0.9131   -0.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5624    1.6869   -2.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9346    1.4099   -2.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9893    2.9719   -0.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6382   -0.6856   -2.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3736    0.1863   -0.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5834   -2.1810    0.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1723   -3.1548   -1.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9573   -1.9807   -1.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3113   -3.6177   -0.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5372    2.0966    1.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9211    2.1070    2.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9643    1.7286   -0.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0557    3.8267   -1.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7181    5.4108    0.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7704    5.1065    2.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
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 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
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 19 20  1  0
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 22 23  1  0
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 24 25  1  0
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 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 20 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40  2  1  0
 31 22  1  0
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  1 42  1  0
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  2 44  1  6
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 33 80  1  0
 34 81  1  0
 35 82  1  0
 36 83  1  0
 37 84  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      -3.347   4.927   0.612  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.115   3.503   0.186  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.434   2.853  -0.171  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.176   1.492  -0.734  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.128   0.475  -0.141  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.695  -0.370  -1.201  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.115  -1.500  -1.581  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.851  -1.979  -0.955  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.878  -2.518  -2.008  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.392  -3.864  -1.661  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.136  -4.810  -1.857  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.035  -4.129  -1.083  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.062  -3.758   0.394  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.582  -4.887   1.025  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.333  -3.428   0.773  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.630  -3.152   2.155  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.306  -2.105   2.894  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.450  -1.042   2.305  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.042  -0.065   1.570  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.396   0.212   1.174  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.842  -0.107  -0.073  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.244  -0.384  -0.052  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.775   0.611  -0.871  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.135   0.636  -0.972  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.490   1.703  -2.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.036   2.956  -1.632  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.681  -0.673  -1.524  0.00  0.00           C+0
HETATM   28  O   UNK     0       7.051  -0.702  -1.176  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.031  -1.852  -0.903  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.216  -2.931  -1.802  0.00  0.00           O+0
HETATM   31  C   UNK     0       3.578  -1.724  -0.594  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.331  -2.740   0.378  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.472   1.811   1.276  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.895   2.366   0.047  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.302   3.531  -0.099  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.128   4.463   0.977  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.731   4.331   1.976  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.647   3.219   2.151  0.00  0.00           C+0
HETATM   39  O   UNK     0      -1.676   2.648   3.294  0.00  0.00           O+0
HETATM   40  O   UNK     0      -2.497   2.728   1.168  0.00  0.00           O+0
HETATM   41  H   UNK     0      -2.735   5.650   0.013  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.186   5.072   1.707  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.407   5.195   0.421  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.515   3.513  -0.769  0.00  0.00           H+0
HETATM   45  H   UNK     0      -5.028   2.796   0.779  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.980   3.509  -0.883  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.127   1.227  -0.594  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.395   1.546  -1.825  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.692  -0.078   0.708  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.984   1.060   0.307  0.00  0.00           H+0
HETATM   51  H   UNK     0      -6.621  -0.085  -1.707  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.577  -2.084  -2.368  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.371  -1.223  -0.334  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.112  -2.845  -0.309  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.070  -1.767  -2.094  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.432  -2.502  -2.974  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.734  -5.167  -1.234  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.334  -3.477  -1.648  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.754  -2.892   0.439  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.264  -5.696   0.562  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.598  -2.513   0.166  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.997  -4.212   0.357  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.225  -3.926   2.692  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.597  -2.089   3.978  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.547  -0.932   2.506  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.742   0.646   1.189  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.184  -0.025   1.917  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.602  -0.271   1.003  0.00  0.00           H+0
HETATM   69  H   UNK     0       5.603   0.913  -0.020  0.00  0.00           H+0
HETATM   70  H   UNK     0       6.562   1.687  -2.252  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.935   1.410  -2.936  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.989   2.972  -0.643  0.00  0.00           H+0
HETATM   73  H   UNK     0       5.638  -0.686  -2.621  0.00  0.00           H+0
HETATM   74  H   UNK     0       7.374   0.186  -0.919  0.00  0.00           H+0
HETATM   75  H   UNK     0       5.583  -2.181   0.016  0.00  0.00           H+0
HETATM   76  H   UNK     0       6.172  -3.155  -1.902  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.957  -1.981  -1.477  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.311  -3.618  -0.041  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.537   2.097   1.297  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.921   2.107   2.167  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.964   1.729  -0.855  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.056   3.827  -1.119  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.718   5.411   0.988  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.770   5.106   2.753  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    1    3   40   44                                             
CONECT    3    2    4   45   46                                             
CONECT    4    3    5   47   48                                             
CONECT    5    4    6   49   50                                             
CONECT    6    5    7   51                                                  
CONECT    7    6    8   52                                                  
CONECT    8    7    9   53   54                                             
CONECT    9    8   10   55   56                                             
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   57   58                                             
CONECT   13   12   14   15   59                                             
CONECT   14   13   60                                                       
CONECT   15   13   16   61   62                                             
CONECT   16   15   17   63                                                  
CONECT   17   16   18   64                                                  
CONECT   18   17   19   65                                                  
CONECT   19   18   20   66                                                  
CONECT   20   19   21   33   67                                             
CONECT   21   20   22                                                       
CONECT   22   21   23   31   68                                             
CONECT   23   22   24                                                       
CONECT   24   23   25   27   69                                             
CONECT   25   24   26   70   71                                             
CONECT   26   25   72                                                       
CONECT   27   24   28   29   73                                             
CONECT   28   27   74                                                       
CONECT   29   27   30   31   75                                             
CONECT   30   29   76                                                       
CONECT   31   29   32   22   77                                             
CONECT   32   31   78                                                       
CONECT   33   20   34   79   80                                             
CONECT   34   33   35   81                                                  
CONECT   35   34   36   82                                                  
CONECT   36   35   37   83                                                  
CONECT   37   36   38   84                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38    2                                                       
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    2                                                            
CONECT   45    3                                                            
CONECT   46    3                                                            
CONECT   47    4                                                            
CONECT   48    4                                                            
CONECT   49    5                                                            
CONECT   50    5                                                            
CONECT   51    6                                                            
CONECT   52    7                                                            
CONECT   53    8                                                            
CONECT   54    8                                                            
CONECT   55    9                                                            
CONECT   56    9                                                            
CONECT   57   12                                                            
CONECT   58   12                                                            
CONECT   59   13                                                            
CONECT   60   14                                                            
CONECT   61   15                                                            
CONECT   62   15                                                            
CONECT   63   16                                                            
CONECT   64   17                                                            
CONECT   65   18                                                            
CONECT   66   19                                                            
CONECT   67   20                                                            
CONECT   68   22                                                            
CONECT   69   24                                                            
CONECT   70   25                                                            
CONECT   71   25                                                            
CONECT   72   26                                                            
CONECT   73   27                                                            
CONECT   74   28                                                            
CONECT   75   29                                                            
CONECT   76   30                                                            
CONECT   77   31                                                            
CONECT   78   32                                                            
CONECT   79   33                                                            
CONECT   80   33                                                            
CONECT   81   34                                                            
CONECT   82   35                                                            
CONECT   83   36                                                            
CONECT   84   37                                                            
MASTER        0    0    0    0    0    0    0    0   84    0  170    0
END

RDKit          3D

84 85  0  0  0  0  0  0  0  0999 V2000
   -3.3469    4.9274    0.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1149    3.5027    0.1864 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4342    2.8532   -0.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1759    1.4918   -0.7336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1279    0.4751   -0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6948   -0.3703   -1.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1152   -1.4998   -1.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8507   -1.9790   -0.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8785   -2.5181   -2.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3916   -3.8640   -1.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1362   -4.8102   -1.8570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0353   -4.1288   -1.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0623   -3.7577    0.3944 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5822   -4.8871    1.0254 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3332   -3.4275    0.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6298   -3.1519    2.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3060   -2.1054    2.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4496   -1.0415    2.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8424   -0.1065   -0.0734 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₀H₄₄O₁₀

Average Mass

564.6720 Da

Monoisotopic Mass

564.29345 Da

IUPAC Name

(3Z,5Z,8S,9Z,11Z,14S,19Z,24R)-14-hydroxy-24-methyl-8-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-oxacyclotetracosa-3,5,9,11,19-pentaene-2,16-dione

Traditional Name

(3Z,5Z,8S,9Z,11Z,14S,19Z,24R)-14-hydroxy-24-methyl-8-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-oxacyclotetracosa-3,5,9,11,19-pentaene-2,16-dione

CAS Registry Number

Not Available

SMILES

C[C@@H]1CCC\C=C/CCC(=O)C[C@@H](O)C\C=C/C=C\[C@H](C\C=C/C=C\C(=O)O1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C30H44O10/c1-21-13-7-3-2-4-8-14-22(32)19-23(33)15-9-5-10-16-24(17-11-6-12-18-26(34)38-21)39-30-29(37)28(36)27(35)25(20-31)40-30/h2,4-6,9-12,16,18,21,23-25,27-31,33,35-37H,3,7-8,13-15,17,19-20H2,1H3/b4-2-,9-5-,11-6-,16-10-,18-12-/t21-,23+,24-,25-,27-,28+,29-,30-/m1/s1

InChI Key

WPGAONUYAGVAII-GQFQEJMVSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

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
Bacillus	NPAtlas	17887720
Bacillus sp. AH159-1	Bacteria	KNApSAcK

Chemical Taxonomy

Classification

Not classified

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	2.82	ALOGPS
logP	2.38	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	162.98 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	153.79 m³·mol⁻¹	ChemAxon
Polarizability	59.88 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Showing NP-Card for Macrolactin O (NP0007279)

MOL for NP0007279 (Macrolactin O)

3D MOL for NP0007279 (Macrolactin O)

3D SDF for NP0007279 (Macrolactin O)

3D-SDF for NP0007279 (Macrolactin O)

PDB for NP0007279 (Macrolactin O)

3D PDB for NP0007279 (Macrolactin O)

SMILES for NP0007279 (Macrolactin O)

INCHI for NP0007279 (Macrolactin O)

Structure for NP0007279 (Macrolactin O)

3D Structure for NP0007279 (Macrolactin O)