NP-MRD: Showing NP-Card for Mohangic acid C (NP0015126)

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Record Information

Version

1.0

Created at

2021-01-06 00:14:53 UTC

Updated at

2021-07-15 17:19:06 UTC

NP-MRD ID

NP0015126

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Mohangic acid C

Provided By

NPAtlas

Description

Mohangic acid C is also known as mohangate C. Mohangic acid C is found in Streptomyces sp. It was first documented in 2016 (PMID: 26798949). Based on a literature review very few articles have been published on Mohangic acid C.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117163D          

 75 75  0  0  0  0            999 V2000
  -13.1525   -0.1766   -0.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8417    0.2257   -0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8874    0.9832    0.8013 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6584   -0.2616   -0.7180 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3572    0.0193   -0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2753   -0.5831   -0.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9830   -0.3444   -0.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6983    0.4959    0.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3355    0.7232    0.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1007    1.5036    1.9112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2246    0.0356    0.2342 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8857    0.4082    0.8094 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8510    0.0224    2.1706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7898   -0.2068    0.0148 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8644   -1.6957    0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4088    0.2183    0.5406 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5926   -0.4452   -0.3582 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3220    0.0390   -1.8084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0385   -0.2065   -0.0483 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7357   -0.9403   -1.0697 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5624   -0.6823    1.2527 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9791   -0.1094    2.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0572   -0.6056    1.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    0.0577    0.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2556    0.0826    0.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0241    0.7358   -0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4755    0.7764   -0.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2017    1.4459   -1.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6786    1.5401   -0.9948 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0739    2.5242   -1.8891 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3782    0.2496   -1.3227 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0189   -0.8218   -0.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4954   -0.8885    0.7935 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1246   -1.8049   -0.7750 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.0622    0.8593    0.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0007   -0.0097   -0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8500   -0.0394    3.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2994   -0.8146    2.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5697   -1.1229    2.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3356    0.5868   -0.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -0.4380    1.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5494    1.2597   -1.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0149    0.2729    0.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6449    1.9428   -1.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9637    1.7947    0.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1702    2.1028   -2.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1633   -0.0979   -2.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4713    0.4714   -1.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4524   -2.1374   -0.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5629    1.7877    2.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8159    1.3726    1.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  2  4  1  0  0  0  0
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  8 35  1  0  0  0  0
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  1 37  1  0  0  0  0
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  4 40  1  0  0  0  0
  6 41  1  0  0  0  0
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 31 72  1  0  0  0  0
 34 73  1  0  0  0  0
 35 74  1  0  0  0  0
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M  END

     RDKit          3D

 75 75  0  0  0  0  0  0  0  0999 V2000
  -13.1525   -0.1766   -0.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8417    0.2257   -0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8874    0.9832    0.8013 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6584   -0.2616   -0.7180 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5926   -0.4452   -0.3582 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3220    0.0390   -1.8084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0385   -0.2065   -0.0483 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7357   -0.9403   -1.0697 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5624   -0.6823    1.2527 C   0  0  2  0  0  0  0  0  0  0  0  0
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 32 34  1  0
  8 35  1  0
 35 36  2  0
 36  5  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  4 40  1  0
  6 41  1  0
  7 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  1
 13 46  1  0
 14 47  1  6
 15 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  6
 18 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  6
 20 58  1  0
 21 59  1  1
 22 60  1  0
 22 61  1  0
 22 62  1  0
 23 63  1  0
 24 64  1  0
 25 65  1  0
 26 66  1  0
 27 67  1  0
 28 68  1  0
 29 69  1  1
 30 70  1  0
 31 71  1  0
 31 72  1  0
 34 73  1  0
 35 74  1  0
 36 75  1  0
M  END


  Mrv1652306242117163D          

 75 75  0  0  0  0            999 V2000
  -13.1525   -0.1766   -0.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8417    0.2257   -0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8874    0.9832    0.8013 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6584   -0.2616   -0.7180 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3572    0.0193   -0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2753   -0.5831   -0.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9830   -0.3444   -0.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6983    0.4959    0.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3355    0.7232    0.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1007    1.5036    1.9112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2246    0.0356    0.2342 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8857    0.4082    0.8094 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8510    0.0224    2.1706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7898   -0.2068    0.0148 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8644   -1.6957    0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4088    0.2183    0.5406 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5926   -0.4452   -0.3582 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3220    0.0390   -1.8084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0385   -0.2065   -0.0483 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7357   -0.9403   -1.0697 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5624   -0.6823    1.2527 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9791   -0.1094    2.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0572   -0.6056    1.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    0.0577    0.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2556    0.0826    0.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0241    0.7358   -0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4755    0.7764   -0.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2017    1.4459   -1.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6786    1.5401   -0.9948 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0739    2.5242   -1.8891 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3782    0.2496   -1.3227 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0189   -0.8218   -0.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4954   -0.8885    0.7935 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1246   -1.8049   -0.7750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7450    1.1022    1.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0622    0.8593    0.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0007   -0.0097   -0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1597   -1.2436   -1.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3233    0.3997   -1.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7538   -0.9105   -1.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4875   -1.2577   -1.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2025   -0.8734   -1.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2167    0.3226   -0.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4529   -1.0409    0.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8165    1.5272    0.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1538    0.5581    2.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8455    0.2063   -1.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6939   -2.0930   -0.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8216   -2.0798    0.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0702   -2.0947    0.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2594    1.3055    0.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3446   -0.0566    1.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4723   -1.5532   -0.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4015   -0.6150   -2.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1331    1.0467   -1.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721    0.1267   -2.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3275    0.8671   -0.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5644   -1.8922   -0.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643   -1.8097    1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5817    0.9175    2.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8500   -0.0394    3.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2994   -0.8146    2.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5697   -1.1229    2.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3356    0.5868   -0.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -0.4380    1.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5494    1.2597   -1.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0149    0.2729    0.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6449    1.9428   -1.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9637    1.7947    0.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1702    2.1028   -2.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1633   -0.0979   -2.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4713    0.4714   -1.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4524   -2.1374   -0.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5629    1.7877    2.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8159    1.3726    1.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  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  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 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
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
  8 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36  5  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  4 40  1  0  0  0  0
  6 41  1  0  0  0  0
  7 42  1  0  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
 12 45  1  1  0  0  0
 13 46  1  0  0  0  0
 14 47  1  6  0  0  0
 15 48  1  0  0  0  0
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 15 50  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 17 53  1  6  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 19 57  1  6  0  0  0
 20 58  1  0  0  0  0
 21 59  1  1  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 64  1  0  0  0  0
 25 65  1  0  0  0  0
 26 66  1  0  0  0  0
 27 67  1  0  0  0  0
 28 68  1  0  0  0  0
 29 69  1  1  0  0  0
 30 70  1  0  0  0  0
 31 71  1  0  0  0  0
 31 72  1  0  0  0  0
 34 73  1  0  0  0  0
 35 74  1  0  0  0  0
 36 75  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0015126

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C28H39NO7/c1-18(9-7-5-6-8-10-24(31)16-27(34)35)28(36)20(3)15-19(2)25(32)17-26(33)22-11-13-23(14-12-22)29-21(4)30/h5-14,18-20,24-25,28,31-32,36H,15-17H2,1-4H3,(H,29,30)(H,34,35)/b6-5+,9-7+,10-8+/t18-,19-,20-,24+,25-,28-/m1/s1

> <INCHI_KEY>
HBNPQYZGFDXIQQ-IABJALAPSA-N

> <FORMULA>
C28H39NO7

> <MOLECULAR_WEIGHT>
501.62

> <EXACT_MASS>
501.2726526

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
57.92510047339787

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4E,6E,8E,10R,11S,12R,14R,15R)-17-(4-acetamidophenyl)-3,11,15-trihydroxy-10,12,14-trimethyl-17-oxoheptadeca-4,6,8-trienoic acid

> <ALOGPS_LOGP>
3.27

> <JCHEM_LOGP>
2.6895794019999997

> <ALOGPS_LOGS>
-5.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.702273623426429

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.482164667692418

> <JCHEM_PKA_STRONGEST_BASIC>
-0.770605411384771

> <JCHEM_POLAR_SURFACE_AREA>
144.16

> <JCHEM_REFRACTIVITY>
143.34120000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.92e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4E,6E,8E,10R,11S,12R,14R,15R)-17-(4-acetamidophenyl)-3,11,15-trihydroxy-10,12,14-trimethyl-17-oxoheptadeca-4,6,8-trienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 75 75  0  0  0  0  0  0  0  0999 V2000
  -13.1525   -0.1766   -0.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8417    0.2257   -0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8874    0.9832    0.8013 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6584   -0.2616   -0.7180 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3572    0.0193   -0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2753   -0.5831   -0.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9830   -0.3444   -0.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6983    0.4959    0.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3355    0.7232    0.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1007    1.5036    1.9112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2246    0.0356    0.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8857    0.4082    0.8094 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8510    0.0224    2.1706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7898   -0.2068    0.0148 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8644   -1.6957    0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4088    0.2183    0.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5926   -0.4452   -0.3582 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3220    0.0390   -1.8084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0385   -0.2065   -0.0483 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7357   -0.9403   -1.0697 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5624   -0.6823    1.2527 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9791   -0.1094    2.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0572   -0.6056    1.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    0.0577    0.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2556    0.0826    0.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0241    0.7358   -0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4755    0.7764   -0.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2017    1.4459   -1.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6786    1.5401   -0.9948 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0739    2.5242   -1.8891 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3782    0.2496   -1.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0189   -0.8218   -0.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4954   -0.8885    0.7935 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1246   -1.8049   -0.7750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7450    1.1022    1.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0622    0.8593    0.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0007   -0.0097   -0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1597   -1.2436   -1.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3233    0.3997   -1.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7538   -0.9105   -1.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4875   -1.2577   -1.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2025   -0.8734   -1.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2167    0.3226   -0.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4529   -1.0409    0.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8165    1.5272    0.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1538    0.5581    2.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8455    0.2063   -1.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6939   -2.0930   -0.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8216   -2.0798    0.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0702   -2.0947    0.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2594    1.3055    0.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3446   -0.0566    1.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4723   -1.5532   -0.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4015   -0.6150   -2.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1331    1.0467   -1.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721    0.1267   -2.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3275    0.8671   -0.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5644   -1.8922   -0.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643   -1.8097    1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5817    0.9175    2.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8500   -0.0394    3.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2994   -0.8146    2.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5697   -1.1229    2.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3356    0.5868   -0.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -0.4380    1.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5494    1.2597   -1.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0149    0.2729    0.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6449    1.9428   -1.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9637    1.7947    0.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1702    2.1028   -2.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1633   -0.0979   -2.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4713    0.4714   -1.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4524   -2.1374   -0.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5629    1.7877    2.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8159    1.3726    1.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  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  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
  8 35  1  0
 35 36  2  0
 36  5  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  4 40  1  0
  6 41  1  0
  7 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  1
 13 46  1  0
 14 47  1  6
 15 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  6
 18 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  6
 20 58  1  0
 21 59  1  1
 22 60  1  0
 22 61  1  0
 22 62  1  0
 23 63  1  0
 24 64  1  0
 25 65  1  0
 26 66  1  0
 27 67  1  0
 28 68  1  0
 29 69  1  1
 30 70  1  0
 31 71  1  0
 31 72  1  0
 34 73  1  0
 35 74  1  0
 36 75  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0     -13.152  -0.177  -0.791  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.842   0.226  -0.175  0.00  0.00           C+0
HETATM    3  O   UNK     0     -11.887   0.983   0.801  0.00  0.00           O+0
HETATM    4  N   UNK     0     -10.658  -0.262  -0.718  0.00  0.00           N+0
HETATM    5  C   UNK     0      -9.357   0.019  -0.260  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.275  -0.583  -0.890  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.983  -0.344  -0.487  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.698   0.496   0.552  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335   0.723   0.954  0.00  0.00           C+0
HETATM   10  O   UNK     0      -5.101   1.504   1.911  0.00  0.00           O+0
HETATM   11  C   UNK     0      -4.225   0.036   0.234  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.886   0.408   0.809  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.851   0.022   2.171  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.790  -0.207   0.015  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.864  -1.696   0.026  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.409   0.218   0.541  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.593  -0.445  -0.358  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.322   0.039  -1.808  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.038  -0.207  -0.048  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.736  -0.940  -1.070  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.562  -0.682   1.253  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.979  -0.109   2.496  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.057  -0.606   1.318  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.795   0.058   0.450  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.256   0.083   0.586  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.024   0.736  -0.265  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.476   0.776  -0.152  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.202   1.446  -1.033  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.679   1.540  -0.995  0.00  0.00           C+0
HETATM   30  O   UNK     0      11.074   2.524  -1.889  0.00  0.00           O+0
HETATM   31  C   UNK     0      11.378   0.250  -1.323  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.019  -0.822  -0.379  0.00  0.00           C+0
HETATM   33  O   UNK     0      11.495  -0.889   0.794  0.00  0.00           O+0
HETATM   34  O   UNK     0      10.125  -1.805  -0.775  0.00  0.00           O+0
HETATM   35  C   UNK     0      -7.745   1.102   1.190  0.00  0.00           C+0
HETATM   36  C   UNK     0      -9.062   0.859   0.779  0.00  0.00           C+0
HETATM   37  H   UNK     0     -14.001  -0.010  -0.115  0.00  0.00           H+0
HETATM   38  H   UNK     0     -13.160  -1.244  -1.085  0.00  0.00           H+0
HETATM   39  H   UNK     0     -13.323   0.400  -1.725  0.00  0.00           H+0
HETATM   40  H   UNK     0     -10.754  -0.911  -1.564  0.00  0.00           H+0
HETATM   41  H   UNK     0      -8.488  -1.258  -1.723  0.00  0.00           H+0
HETATM   42  H   UNK     0      -6.202  -0.873  -1.056  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.217   0.323  -0.851  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.453  -1.041   0.259  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.817   1.527   0.847  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.154   0.558   2.629  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.845   0.206  -1.012  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.694  -2.093  -0.980  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.822  -2.080   0.445  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.070  -2.095   0.703  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.259   1.306   0.459  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.345  -0.057   1.602  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.472  -1.553  -0.435  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.402  -0.615  -2.321  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.133   1.047  -1.736  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.272   0.127  -2.341  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.328   0.867  -0.259  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.564  -1.892  -0.817  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.364  -1.810   1.265  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.582   0.918   2.344  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.850  -0.039   3.237  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.299  -0.815   2.978  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.570  -1.123   2.122  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.336   0.587  -0.362  0.00  0.00           H+0
HETATM   65  H   UNK     0       6.761  -0.438   1.396  0.00  0.00           H+0
HETATM   66  H   UNK     0       6.549   1.260  -1.076  0.00  0.00           H+0
HETATM   67  H   UNK     0       9.015   0.273   0.641  0.00  0.00           H+0
HETATM   68  H   UNK     0       8.645   1.943  -1.817  0.00  0.00           H+0
HETATM   69  H   UNK     0      10.964   1.795   0.055  0.00  0.00           H+0
HETATM   70  H   UNK     0      11.170   2.103  -2.783  0.00  0.00           H+0
HETATM   71  H   UNK     0      11.163  -0.098  -2.361  0.00  0.00           H+0
HETATM   72  H   UNK     0      12.471   0.471  -1.297  0.00  0.00           H+0
HETATM   73  H   UNK     0       9.452  -2.137  -0.091  0.00  0.00           H+0
HETATM   74  H   UNK     0      -7.563   1.788   2.033  0.00  0.00           H+0
HETATM   75  H   UNK     0      -9.816   1.373   1.328  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   40                                                  
CONECT    5    4    6   36                                                  
CONECT    6    5    7   41                                                  
CONECT    7    6    8   42                                                  
CONECT    8    7    9   35                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   43   44                                             
CONECT   12   11   13   14   45                                             
CONECT   13   12   46                                                       
CONECT   14   12   15   16   47                                             
CONECT   15   14   48   49   50                                             
CONECT   16   14   17   51   52                                             
CONECT   17   16   18   19   53                                             
CONECT   18   17   54   55   56                                             
CONECT   19   17   20   21   57                                             
CONECT   20   19   58                                                       
CONECT   21   19   22   23   59                                             
CONECT   22   21   60   61   62                                             
CONECT   23   21   24   63                                                  
CONECT   24   23   25   64                                                  
CONECT   25   24   26   65                                                  
CONECT   26   25   27   66                                                  
CONECT   27   26   28   67                                                  
CONECT   28   27   29   68                                                  
CONECT   29   28   30   31   69                                             
CONECT   30   29   70                                                       
CONECT   31   29   32   71   72                                             
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   73                                                       
CONECT   35    8   36   74                                                  
CONECT   36   35    5   75                                                  
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    4                                                            
CONECT   41    6                                                            
CONECT   42    7                                                            
CONECT   43   11                                                            
CONECT   44   11                                                            
CONECT   45   12                                                            
CONECT   46   13                                                            
CONECT   47   14                                                            
CONECT   48   15                                                            
CONECT   49   15                                                            
CONECT   50   15                                                            
CONECT   51   16                                                            
CONECT   52   16                                                            
CONECT   53   17                                                            
CONECT   54   18                                                            
CONECT   55   18                                                            
CONECT   56   18                                                            
CONECT   57   19                                                            
CONECT   58   20                                                            
CONECT   59   21                                                            
CONECT   60   22                                                            
CONECT   61   22                                                            
CONECT   62   22                                                            
CONECT   63   23                                                            
CONECT   64   24                                                            
CONECT   65   25                                                            
CONECT   66   26                                                            
CONECT   67   27                                                            
CONECT   68   28                                                            
CONECT   69   29                                                            
CONECT   70   30                                                            
CONECT   71   31                                                            
CONECT   72   31                                                            
CONECT   73   34                                                            
CONECT   74   35                                                            
CONECT   75   36                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  150    0
END

RDKit          3D

75 75  0  0  0  0  0  0  0  0999 V2000
  -13.1525   -0.1766   -0.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8417    0.2257   -0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8874    0.9832    0.8013 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6584   -0.2616   -0.7180 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3572    0.0193   -0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2753   -0.5831   -0.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9830   -0.3444   -0.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6983    0.4959    0.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3355    0.7232    0.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1007    1.5036    1.9112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2246    0.0356    0.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8510    0.0224    2.1706 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8644   -1.6957    0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3220    0.0390   -1.8084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0385   -0.2065   -0.0483 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.9791   -0.1094    2.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0572   -0.6056    1.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2556    0.0826    0.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0241    0.7358   -0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4755    0.7764   -0.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2017    1.4459   -1.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6786    1.5401   -0.9948 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0739    2.5242   -1.8891 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3782    0.2496   -1.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0189   -0.8218   -0.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4954   -0.8885    0.7935 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7450    1.1022    1.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0622    0.8593    0.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0007   -0.0097   -0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.3233    0.3997   -1.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7538   -0.9105   -1.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4875   -1.2577   -1.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2025   -0.8734   -1.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2167    0.3226   -0.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4529   -1.0409    0.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8165    1.5272    0.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8455    0.2063   -1.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6939   -2.0930   -0.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8216   -2.0798    0.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0702   -2.0947    0.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2594    1.3055    0.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3446   -0.0566    1.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4723   -1.5532   -0.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4015   -0.6150   -2.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1331    1.0467   -1.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721    0.1267   -2.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3275    0.8671   -0.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5644   -1.8922   -0.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643   -1.8097    1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5817    0.9175    2.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8500   -0.0394    3.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2994   -0.8146    2.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5697   -1.1229    2.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3356    0.5868   -0.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -0.4380    1.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5494    1.2597   -1.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0149    0.2729    0.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6449    1.9428   -1.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9637    1.7947    0.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1702    2.1028   -2.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1633   -0.0979   -2.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4713    0.4714   -1.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4524   -2.1374   -0.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5629    1.7877    2.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8159    1.3726    1.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  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  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
  8 35  1  0
 35 36  2  0
 36  5  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  4 40  1  0
  6 41  1  0
  7 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  1
 13 46  1  0
 14 47  1  6
 15 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  6
 18 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  6
 20 58  1  0
 21 59  1  1
 22 60  1  0
 22 61  1  0
 22 62  1  0
 23 63  1  0
 24 64  1  0
 25 65  1  0
 26 66  1  0
 27 67  1  0
 28 68  1  0
 29 69  1  1
 30 70  1  0
 31 71  1  0
 31 72  1  0
 34 73  1  0
 35 74  1  0
 36 75  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Mohangate C	Generator
(3R,4E,6E,8E,10R,11S,12R,14R,15R)-3,11,15-Trihydroxy-17-{4-[(1-hydroxyethylidene)amino]phenyl}-10,12,14-trimethyl-17-oxoheptadeca-4,6,8-trienoate	Generator

Chemical Formula

C₂₈H₃₉NO₇

Average Mass

501.6200 Da

Monoisotopic Mass

501.27265 Da

IUPAC Name

(3R,4E,6E,8E,10R,11S,12R,14R,15R)-17-(4-acetamidophenyl)-3,11,15-trihydroxy-10,12,14-trimethyl-17-oxoheptadeca-4,6,8-trienoic acid

Traditional Name

(3R,4E,6E,8E,10R,11S,12R,14R,15R)-17-(4-acetamidophenyl)-3,11,15-trihydroxy-10,12,14-trimethyl-17-oxoheptadeca-4,6,8-trienoic acid

CAS Registry Number

Not Available

SMILES

C[C@H](C[C@@H](C)[C@H](O)[C@H](C)\C=C\C=C\C=C\[C@H](O)CC(O)=O)[C@H](O)CC(=O)C1=CC=C(NC(C)=O)C=C1

InChI Identifier

InChI=1S/C28H39NO7/c1-18(9-7-5-6-8-10-24(31)16-27(34)35)28(36)20(3)15-19(2)25(32)17-26(33)22-11-13-23(14-12-22)29-21(4)30/h5-14,18-20,24-25,28,31-32,36H,15-17H2,1-4H3,(H,29,30)(H,34,35)/b6-5+,9-7+,10-8+/t18-,19-,20-,24+,25-,28-/m1/s1

InChI Key

HBNPQYZGFDXIQQ-IABJALAPSA-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
Streptomyces sp.	NPAtlas	26798949

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	3.27	ALOGPS
logP	2.69	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	4.48	ChemAxon
pKa (Strongest Basic)	-0.77	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	144.16 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	143.34 m³·mol⁻¹	ChemAxon
Polarizability	57.93 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA021848

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

58196545

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

127045750

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Bae M, Moon K, Kim J, Park HJ, Lee SK, Shin J, Oh DC: Mohangic Acids A-E, p-Aminoacetophenonic Acids from a Marine-Mudflat-Derived Streptomyces sp. J Nat Prod. 2016 Feb 26;79(2):332-9. doi: 10.1021/acs.jnatprod.5b00956. Epub 2016 Jan 22. [PubMed:26798949 ]

Showing NP-Card for Mohangic acid C (NP0015126)

MOL for NP0015126 (Mohangic acid C)

3D MOL for NP0015126 (Mohangic acid C)

3D SDF for NP0015126 (Mohangic acid C)

3D-SDF for NP0015126 (Mohangic acid C)

PDB for NP0015126 (Mohangic acid C)

3D PDB for NP0015126 (Mohangic acid C)

SMILES for NP0015126 (Mohangic acid C)

INCHI for NP0015126 (Mohangic acid C)

Structure for NP0015126 (Mohangic acid C)

3D Structure for NP0015126 (Mohangic acid C)