NP-MRD: Showing NP-Card for Nosokophic acid (NP0011356)

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Record Information

Version

2.0

Created at

2021-01-05 21:04:46 UTC

Updated at

2021-07-15 17:08:42 UTC

NP-MRD ID

NP0011356

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Nosokophic acid

Provided By

NPAtlas

Description

Nosokophic Acid is also known as nosokophate. Nosokophic acid is found in Streptomyces. Nosokophic acid was first documented in 2013 (PMID: 23265883). Based on a literature review very few articles have been published on Nosokophic Acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121373D          

 78 78  0  0  0  0            999 V2000
   11.4123   -1.9706    1.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4227   -0.8918    1.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8617    0.5210    1.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1578   -1.2108    1.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1495   -0.1290    1.1153 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5127   -0.3630   -0.2501 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5238    0.7167   -0.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9568    2.1349   -0.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2112    0.4669   -0.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2577    1.5645   -0.9038 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2431    1.6577    0.1943 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3788    0.5058    0.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9227   -0.8310    0.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0602    0.5812    0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3210    1.7714   -0.1224 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3832    1.5556   -1.3129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3161    0.5570   -1.2511 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7199    1.0352   -1.5576 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5483   -0.0751   -1.4575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1407    0.3192   -1.7739 P   0  0  2  0  0  5  0  0  0  0  0  0
   -5.5522   -0.0571   -3.1997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3286    2.0075   -1.6099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1764   -0.4112   -0.6599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5036   -0.1006   -0.9528 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1634   -1.2794   -1.1501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2531   -1.5312   -0.3676 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.4795   -0.8253   -0.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7114   -0.9562   -0.1293 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3676   -0.1081   -1.8506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9610   -1.3829    1.0869 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.0813   -1.6476    1.8681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3469   -0.0434    1.4120 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2172    0.7289    2.1822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0070    0.7463    0.1836 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9895    1.6553    0.5568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0310   -0.5429   -2.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0616   -0.5318   -3.0105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9455   -1.6065   -2.2334 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8748   -2.8616    2.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1107   -1.6053    2.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9719   -2.1286    0.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3059    1.0633    2.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9374    0.5932    1.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6588    0.9991    0.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8242   -2.2425    1.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6212    0.8589    1.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3925   -0.1987    1.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0516   -1.3607   -0.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3230   -0.3742   -1.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7665    2.5333   -1.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0686    2.1958   -0.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4652    2.7391    0.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9784   -0.5937   -0.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8388    2.5247   -0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7753    1.4932   -1.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8852    1.7203    1.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7337    2.6475    0.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9342   -1.4928   -0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1622   -1.3014    1.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8757   -0.6917    1.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4832   -0.3340    0.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5084    1.8885    0.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8354    2.7262   -0.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3498    0.1024   -0.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0658    1.7753   -0.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8007    1.4270   -2.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1177    2.4804   -2.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4944    0.5569   -1.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4940   -2.6285   -0.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5093   -1.4563   -0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8740   -0.5726    0.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2097   -2.1613    1.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3955   -2.5461    1.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4107   -0.1592    2.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9332    0.7447    3.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8547    1.3892   -0.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3210    2.0665    1.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6428   -1.7112   -2.9485 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
  2  4  2  3  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 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
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 17 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 34 24  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  3 42  1  0  0  0  0
  3 43  1  0  0  0  0
  3 44  1  0  0  0  0
  4 45  1  0  0  0  0
  5 46  1  0  0  0  0
  5 47  1  0  0  0  0
  6 48  1  0  0  0  0
  6 49  1  0  0  0  0
  8 50  1  0  0  0  0
  8 51  1  0  0  0  0
  8 52  1  0  0  0  0
  9 53  1  0  0  0  0
 10 54  1  0  0  0  0
 10 55  1  0  0  0  0
 11 56  1  0  0  0  0
 11 57  1  0  0  0  0
 13 58  1  0  0  0  0
 13 59  1  0  0  0  0
 13 60  1  0  0  0  0
 14 61  1  0  0  0  0
 15 62  1  0  0  0  0
 15 63  1  0  0  0  0
 17 64  1  1  0  0  0
 18 65  1  0  0  0  0
 18 66  1  0  0  0  0
 22 67  1  0  0  0  0
 24 68  1  6  0  0  0
 26 69  1  1  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 30 72  1  1  0  0  0
 31 73  1  0  0  0  0
 32 74  1  1  0  0  0
 33 75  1  0  0  0  0
 34 76  1  6  0  0  0
 35 77  1  0  0  0  0
 38 78  1  0  0  0  0
M  END

     RDKit          3D

 78 78  0  0  0  0  0  0  0  0999 V2000
   11.4123   -1.9706    1.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4227   -0.8918    1.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8617    0.5210    1.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1578   -1.2108    1.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1495   -0.1290    1.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5127   -0.3630   -0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5238    0.7167   -0.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9568    2.1349   -0.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2112    0.4669   -0.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2577    1.5645   -0.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2431    1.6577    0.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3788    0.5058    0.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9227   -0.8310    0.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0602    0.5812    0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3210    1.7714   -0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3832    1.5556   -1.3129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3161    0.5570   -1.2511 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7199    1.0352   -1.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5483   -0.0751   -1.4575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1407    0.3192   -1.7739 P   0  0  2  0  0  5  0  0  0  0  0  0
   -5.5522   -0.0571   -3.1997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3286    2.0075   -1.6099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1764   -0.4112   -0.6599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5036   -0.1006   -0.9528 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1634   -1.2794   -1.1501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2531   -1.5312   -0.3676 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.4795   -0.8253   -0.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7114   -0.9562   -0.1293 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3676   -0.1081   -1.8506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9610   -1.3829    1.0869 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.0813   -1.6476    1.8681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3469   -0.0434    1.4120 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2172    0.7289    2.1822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0070    0.7463    0.1836 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9895    1.6553    0.5568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0310   -0.5429   -2.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0616   -0.5318   -3.0105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9455   -1.6065   -2.2334 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8748   -2.8616    2.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1107   -1.6053    2.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9719   -2.1286    0.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3059    1.0633    2.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9374    0.5932    1.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6588    0.9991    0.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8242   -2.2425    1.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6212    0.8589    1.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3925   -0.1987    1.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0516   -1.3607   -0.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3230   -0.3742   -1.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7665    2.5333   -1.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0686    2.1958   -0.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8388    2.5247   -0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7753    1.4932   -1.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8852    1.7203    1.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7337    2.6475    0.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9342   -1.4928   -0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1622   -1.3014    1.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8757   -0.6917    1.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4832   -0.3340    0.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5084    1.8885    0.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8354    2.7262   -0.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3498    0.1024   -0.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0658    1.7753   -0.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8007    1.4270   -2.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1177    2.4804   -2.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4944    0.5569   -1.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4940   -2.6285   -0.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5093   -1.4563   -0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8740   -0.5726    0.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2097   -2.1613    1.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3955   -2.5461    1.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4107   -0.1592    2.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9332    0.7447    3.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8547    1.3892   -0.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3210    2.0665    1.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6428   -1.7112   -2.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 20 19  1  1
 20 21  2  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 26 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 17 36  1  0
 36 37  2  0
 36 38  1  0
 34 24  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  3 42  1  0
  3 43  1  0
  3 44  1  0
  4 45  1  0
  5 46  1  0
  5 47  1  0
  6 48  1  0
  6 49  1  0
  8 50  1  0
  8 51  1  0
  8 52  1  0
  9 53  1  0
 10 54  1  0
 10 55  1  0
 11 56  1  0
 11 57  1  0
 13 58  1  0
 13 59  1  0
 13 60  1  0
 14 61  1  0
 15 62  1  0
 15 63  1  0
 17 64  1  1
 18 65  1  0
 18 66  1  0
 22 67  1  0
 24 68  1  6
 26 69  1  1
 28 70  1  0
 28 71  1  0
 30 72  1  1
 31 73  1  0
 32 74  1  1
 33 75  1  0
 34 76  1  6
 35 77  1  0
 38 78  1  0
M  END


  Mrv1652307012121373D          

 78 78  0  0  0  0            999 V2000
   11.4123   -1.9706    1.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4227   -0.8918    1.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8617    0.5210    1.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1578   -1.2108    1.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1495   -0.1290    1.1153 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5127   -0.3630   -0.2501 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5238    0.7167   -0.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9568    2.1349   -0.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2112    0.4669   -0.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2577    1.5645   -0.9038 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2431    1.6577    0.1943 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3788    0.5058    0.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9227   -0.8310    0.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0602    0.5812    0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3210    1.7714   -0.1224 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3832    1.5556   -1.3129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3161    0.5570   -1.2511 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7199    1.0352   -1.5576 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5483   -0.0751   -1.4575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1407    0.3192   -1.7739 P   0  0  2  0  0  5  0  0  0  0  0  0
   -5.5522   -0.0571   -3.1997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3286    2.0075   -1.6099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1764   -0.4112   -0.6599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5036   -0.1006   -0.9528 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1634   -1.2794   -1.1501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2531   -1.5312   -0.3676 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.4795   -0.8253   -0.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7114   -0.9562   -0.1293 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3676   -0.1081   -1.8506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9610   -1.3829    1.0869 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.0813   -1.6476    1.8681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3469   -0.0434    1.4120 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2172    0.7289    2.1822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0070    0.7463    0.1836 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9895    1.6553    0.5568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0310   -0.5429   -2.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0616   -0.5318   -3.0105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9455   -1.6065   -2.2334 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8748   -2.8616    2.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1107   -1.6053    2.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9719   -2.1286    0.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3059    1.0633    2.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9374    0.5932    1.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6588    0.9991    0.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8242   -2.2425    1.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6212    0.8589    1.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3925   -0.1987    1.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0516   -1.3607   -0.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3230   -0.3742   -1.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7665    2.5333   -1.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0686    2.1958   -0.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4652    2.7391    0.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9784   -0.5937   -0.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8388    2.5247   -0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7753    1.4932   -1.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8852    1.7203    1.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7337    2.6475    0.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9342   -1.4928   -0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1622   -1.3014    1.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8757   -0.6917    1.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4832   -0.3340    0.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5084    1.8885    0.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8354    2.7262   -0.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3498    0.1024   -0.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0658    1.7753   -0.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8007    1.4270   -2.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1177    2.4804   -2.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4944    0.5569   -1.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4940   -2.6285   -0.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5093   -1.4563   -0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8740   -0.5726    0.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2097   -2.1613    1.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3955   -2.5461    1.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4107   -0.1592    2.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9332    0.7447    3.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8547    1.3892   -0.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3210    2.0665    1.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6428   -1.7112   -2.9485 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
  2  4  2  3  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 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
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 17 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 34 24  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  3 42  1  0  0  0  0
  3 43  1  0  0  0  0
  3 44  1  0  0  0  0
  4 45  1  0  0  0  0
  5 46  1  0  0  0  0
  5 47  1  0  0  0  0
  6 48  1  0  0  0  0
  6 49  1  0  0  0  0
  8 50  1  0  0  0  0
  8 51  1  0  0  0  0
  8 52  1  0  0  0  0
  9 53  1  0  0  0  0
 10 54  1  0  0  0  0
 10 55  1  0  0  0  0
 11 56  1  0  0  0  0
 11 57  1  0  0  0  0
 13 58  1  0  0  0  0
 13 59  1  0  0  0  0
 13 60  1  0  0  0  0
 14 61  1  0  0  0  0
 15 62  1  0  0  0  0
 15 63  1  0  0  0  0
 17 64  1  1  0  0  0
 18 65  1  0  0  0  0
 18 66  1  0  0  0  0
 22 67  1  0  0  0  0
 24 68  1  6  0  0  0
 26 69  1  1  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 30 72  1  1  0  0  0
 31 73  1  0  0  0  0
 32 74  1  1  0  0  0
 33 75  1  0  0  0  0
 34 76  1  6  0  0  0
 35 77  1  0  0  0  0
 38 78  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0011356

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H40NO12P/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-34-17(23(30)31)13-35-38(32,33)37-24-20(28)18(26)19(27)21(36-24)22(25)29/h7,9,11,17-21,24,26-28H,5-6,8,10,12-13H2,1-4H3,(H2,25,29)(H,30,31)(H,32,33)/b15-9+,16-11-/t17-,18-,19+,20+,21-,24+/m0/s1

> <INCHI_KEY>
BZITUVHDOBTFSW-CWMBNBMKSA-N

> <FORMULA>
C24H40NO12P

> <MOLECULAR_WEIGHT>
565.553

> <EXACT_MASS>
565.22881273

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
58.18311117345804

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-[({[(2R,3R,4S,5R,6S)-6-carbamoyl-3,4,5-trihydroxyoxan-2-yl]oxy}(hydroxy)phosphoryl)oxy]-2-{[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]oxy}propanoic acid

> <ALOGPS_LOGP>
1.18

> <JCHEM_LOGP>
1.158826125

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.6329647265122653

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5827708851042623

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6862182714686504

> <JCHEM_POLAR_SURFACE_AREA>
215.29999999999995

> <JCHEM_REFRACTIVITY>
136.56500000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.69e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-({[(2R,3R,4S,5R,6S)-6-carbamoyl-3,4,5-trihydroxyoxan-2-yl]oxy(hydroxy)phosphoryl}oxy)-2-{[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]oxy}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 78 78  0  0  0  0  0  0  0  0999 V2000
   11.4123   -1.9706    1.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4227   -0.8918    1.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8617    0.5210    1.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1578   -1.2108    1.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1495   -0.1290    1.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5127   -0.3630   -0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5238    0.7167   -0.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9568    2.1349   -0.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2112    0.4669   -0.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2577    1.5645   -0.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2431    1.6577    0.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3788    0.5058    0.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9227   -0.8310    0.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0602    0.5812    0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3210    1.7714   -0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3832    1.5556   -1.3129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3161    0.5570   -1.2511 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7199    1.0352   -1.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5483   -0.0751   -1.4575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1407    0.3192   -1.7739 P   0  0  2  0  0  5  0  0  0  0  0  0
   -5.5522   -0.0571   -3.1997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3286    2.0075   -1.6099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1764   -0.4112   -0.6599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5036   -0.1006   -0.9528 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1634   -1.2794   -1.1501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2531   -1.5312   -0.3676 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.4795   -0.8253   -0.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7114   -0.9562   -0.1293 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3676   -0.1081   -1.8506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9610   -1.3829    1.0869 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.0813   -1.6476    1.8681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3469   -0.0434    1.4120 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2172    0.7289    2.1822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0070    0.7463    0.1836 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9895    1.6553    0.5568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0310   -0.5429   -2.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0616   -0.5318   -3.0105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9455   -1.6065   -2.2334 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8748   -2.8616    2.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1107   -1.6053    2.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9719   -2.1286    0.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3059    1.0633    2.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9374    0.5932    1.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6588    0.9991    0.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8242   -2.2425    1.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6212    0.8589    1.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3925   -0.1987    1.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0516   -1.3607   -0.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3230   -0.3742   -1.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7665    2.5333   -1.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0686    2.1958   -0.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4652    2.7391    0.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9784   -0.5937   -0.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8388    2.5247   -0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7753    1.4932   -1.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8852    1.7203    1.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7337    2.6475    0.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9342   -1.4928   -0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1622   -1.3014    1.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8757   -0.6917    1.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4832   -0.3340    0.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5084    1.8885    0.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8354    2.7262   -0.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3498    0.1024   -0.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0658    1.7753   -0.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8007    1.4270   -2.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1177    2.4804   -2.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4944    0.5569   -1.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4940   -2.6285   -0.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5093   -1.4563   -0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8740   -0.5726    0.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2097   -2.1613    1.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3955   -2.5461    1.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4107   -0.1592    2.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9332    0.7447    3.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8547    1.3892   -0.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3210    2.0665    1.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6428   -1.7112   -2.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 20 19  1  1
 20 21  2  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 26 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 17 36  1  0
 36 37  2  0
 36 38  1  0
 34 24  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  3 42  1  0
  3 43  1  0
  3 44  1  0
  4 45  1  0
  5 46  1  0
  5 47  1  0
  6 48  1  0
  6 49  1  0
  8 50  1  0
  8 51  1  0
  8 52  1  0
  9 53  1  0
 10 54  1  0
 10 55  1  0
 11 56  1  0
 11 57  1  0
 13 58  1  0
 13 59  1  0
 13 60  1  0
 14 61  1  0
 15 62  1  0
 15 63  1  0
 17 64  1  1
 18 65  1  0
 18 66  1  0
 22 67  1  0
 24 68  1  6
 26 69  1  1
 28 70  1  0
 28 71  1  0
 30 72  1  1
 31 73  1  0
 32 74  1  1
 33 75  1  0
 34 76  1  6
 35 77  1  0
 38 78  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      11.412  -1.971   1.830  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.423  -0.892   1.575  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.862   0.521   1.548  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.158  -1.211   1.374  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.149  -0.129   1.115  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.513  -0.363  -0.250  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.524   0.717  -0.480  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.957   2.135  -0.501  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.211   0.467  -0.678  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.258   1.565  -0.904  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.243   1.658   0.194  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.379   0.506   0.410  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.923  -0.831   0.858  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.060   0.581   0.261  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.321   1.771  -0.122  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.383   1.556  -1.313  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.316   0.557  -1.251  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.720   1.035  -1.558  0.00  0.00           C+0
HETATM   19  O   UNK     0      -3.548  -0.075  -1.458  0.00  0.00           O+0
HETATM   20  P   UNK     0      -5.141   0.319  -1.774  0.00  0.00           P+0
HETATM   21  O   UNK     0      -5.552  -0.057  -3.200  0.00  0.00           O+0
HETATM   22  O   UNK     0      -5.329   2.007  -1.610  0.00  0.00           O+0
HETATM   23  O   UNK     0      -6.176  -0.411  -0.660  0.00  0.00           O+0
HETATM   24  C   UNK     0      -7.504  -0.101  -0.953  0.00  0.00           C+0
HETATM   25  O   UNK     0      -8.163  -1.279  -1.150  0.00  0.00           O+0
HETATM   26  C   UNK     0      -9.253  -1.531  -0.368  0.00  0.00           C+0
HETATM   27  C   UNK     0     -10.479  -0.825  -0.822  0.00  0.00           C+0
HETATM   28  N   UNK     0     -11.711  -0.956  -0.129  0.00  0.00           N+0
HETATM   29  O   UNK     0     -10.368  -0.108  -1.851  0.00  0.00           O+0
HETATM   30  C   UNK     0      -8.961  -1.383   1.087  0.00  0.00           C+0
HETATM   31  O   UNK     0     -10.081  -1.648   1.868  0.00  0.00           O+0
HETATM   32  C   UNK     0      -8.347  -0.043   1.412  0.00  0.00           C+0
HETATM   33  O   UNK     0      -9.217   0.729   2.182  0.00  0.00           O+0
HETATM   34  C   UNK     0      -8.007   0.746   0.184  0.00  0.00           C+0
HETATM   35  O   UNK     0      -6.989   1.655   0.557  0.00  0.00           O+0
HETATM   36  C   UNK     0      -1.031  -0.543  -2.238  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.062  -0.532  -3.010  0.00  0.00           O+0
HETATM   38  O   UNK     0      -1.946  -1.607  -2.233  0.00  0.00           O+0
HETATM   39  H   UNK     0      10.875  -2.862   2.166  0.00  0.00           H+0
HETATM   40  H   UNK     0      12.111  -1.605   2.613  0.00  0.00           H+0
HETATM   41  H   UNK     0      11.972  -2.129   0.865  0.00  0.00           H+0
HETATM   42  H   UNK     0      10.306   1.063   2.338  0.00  0.00           H+0
HETATM   43  H   UNK     0      11.937   0.593   1.770  0.00  0.00           H+0
HETATM   44  H   UNK     0      10.659   0.999   0.561  0.00  0.00           H+0
HETATM   45  H   UNK     0       8.824  -2.243   1.392  0.00  0.00           H+0
HETATM   46  H   UNK     0       8.621   0.859   1.194  0.00  0.00           H+0
HETATM   47  H   UNK     0       7.393  -0.199   1.916  0.00  0.00           H+0
HETATM   48  H   UNK     0       7.052  -1.361  -0.206  0.00  0.00           H+0
HETATM   49  H   UNK     0       8.323  -0.374  -1.010  0.00  0.00           H+0
HETATM   50  H   UNK     0       6.766   2.533  -1.518  0.00  0.00           H+0
HETATM   51  H   UNK     0       8.069   2.196  -0.356  0.00  0.00           H+0
HETATM   52  H   UNK     0       6.465   2.739   0.307  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.978  -0.594  -0.668  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.839   2.525  -0.887  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.775   1.493  -1.914  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.885   1.720   1.153  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.734   2.648   0.209  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.934  -1.493  -0.021  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.162  -1.301   1.565  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.876  -0.692   1.375  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.483  -0.334   0.444  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.508   1.889   0.653  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.835   2.726  -0.109  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.350   0.102  -0.249  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.066   1.775  -0.807  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.801   1.427  -2.586  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.118   2.480  -2.447  0.00  0.00           H+0
HETATM   68  H   UNK     0      -7.494   0.557  -1.859  0.00  0.00           H+0
HETATM   69  H   UNK     0      -9.494  -2.628  -0.524  0.00  0.00           H+0
HETATM   70  H   UNK     0     -12.509  -1.456  -0.574  0.00  0.00           H+0
HETATM   71  H   UNK     0     -11.874  -0.573   0.825  0.00  0.00           H+0
HETATM   72  H   UNK     0      -8.210  -2.161   1.355  0.00  0.00           H+0
HETATM   73  H   UNK     0     -10.396  -2.546   1.626  0.00  0.00           H+0
HETATM   74  H   UNK     0      -7.411  -0.159   2.008  0.00  0.00           H+0
HETATM   75  H   UNK     0      -8.933   0.745   3.130  0.00  0.00           H+0
HETATM   76  H   UNK     0      -8.855   1.389  -0.125  0.00  0.00           H+0
HETATM   77  H   UNK     0      -7.321   2.067   1.404  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.643  -1.711  -2.949  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2    1    3    4                                                  
CONECT    3    2   42   43   44                                             
CONECT    4    2    5   45                                                  
CONECT    5    4    6   46   47                                             
CONECT    6    5    7   48   49                                             
CONECT    7    6    8    9                                                  
CONECT    8    7   50   51   52                                             
CONECT    9    7   10   53                                                  
CONECT   10    9   11   54   55                                             
CONECT   11   10   12   56   57                                             
CONECT   12   11   13   14                                                  
CONECT   13   12   58   59   60                                             
CONECT   14   12   15   61                                                  
CONECT   15   14   16   62   63                                             
CONECT   16   15   17                                                       
CONECT   17   16   18   36   64                                             
CONECT   18   17   19   65   66                                             
CONECT   19   18   20                                                       
CONECT   20   19   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20   67                                                       
CONECT   23   20   24                                                       
CONECT   24   23   25   34   68                                             
CONECT   25   24   26                                                       
CONECT   26   25   27   30   69                                             
CONECT   27   26   28   29                                                  
CONECT   28   27   70   71                                                  
CONECT   29   27                                                            
CONECT   30   26   31   32   72                                             
CONECT   31   30   73                                                       
CONECT   32   30   33   34   74                                             
CONECT   33   32   75                                                       
CONECT   34   32   35   24   76                                             
CONECT   35   34   77                                                       
CONECT   36   17   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   78                                                       
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    3                                                            
CONECT   43    3                                                            
CONECT   44    3                                                            
CONECT   45    4                                                            
CONECT   46    5                                                            
CONECT   47    5                                                            
CONECT   48    6                                                            
CONECT   49    6                                                            
CONECT   50    8                                                            
CONECT   51    8                                                            
CONECT   52    8                                                            
CONECT   53    9                                                            
CONECT   54   10                                                            
CONECT   55   10                                                            
CONECT   56   11                                                            
CONECT   57   11                                                            
CONECT   58   13                                                            
CONECT   59   13                                                            
CONECT   60   13                                                            
CONECT   61   14                                                            
CONECT   62   15                                                            
CONECT   63   15                                                            
CONECT   64   17                                                            
CONECT   65   18                                                            
CONECT   66   18                                                            
CONECT   67   22                                                            
CONECT   68   24                                                            
CONECT   69   26                                                            
CONECT   70   28                                                            
CONECT   71   28                                                            
CONECT   72   30                                                            
CONECT   73   31                                                            
CONECT   74   32                                                            
CONECT   75   33                                                            
CONECT   76   34                                                            
CONECT   77   35                                                            
CONECT   78   38                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  156    0
END

RDKit          3D

78 78  0  0  0  0  0  0  0  0999 V2000
   11.4123   -1.9706    1.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4227   -0.8918    1.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8617    0.5210    1.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1578   -1.2108    1.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1495   -0.1290    1.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5127   -0.3630   -0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5238    0.7167   -0.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9568    2.1349   -0.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2112    0.4669   -0.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2577    1.5645   -0.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2431    1.6577    0.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3788    0.5058    0.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9227   -0.8310    0.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0602    0.5812    0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3210    1.7714   -0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3832    1.5556   -1.3129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3161    0.5570   -1.2511 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7199    1.0352   -1.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5483   -0.0751   -1.4575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1407    0.3192   -1.7739 P   0  0  2  0  0  5  0  0  0  0  0  0
   -5.5522   -0.0571   -3.1997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3286    2.0075   -1.6099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1764   -0.4112   -0.6599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5036   -0.1006   -0.9528 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1634   -1.2794   -1.1501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2531   -1.5312   -0.3676 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.4795   -0.8253   -0.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7114   -0.9562   -0.1293 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3676   -0.1081   -1.8506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9610   -1.3829    1.0869 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.0813   -1.6476    1.8681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3469   -0.0434    1.4120 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2172    0.7289    2.1822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0070    0.7463    0.1836 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9895    1.6553    0.5568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0310   -0.5429   -2.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0616   -0.5318   -3.0105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9455   -1.6065   -2.2334 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8748   -2.8616    2.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1107   -1.6053    2.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9719   -2.1286    0.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3059    1.0633    2.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9374    0.5932    1.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6588    0.9991    0.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8242   -2.2425    1.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6212    0.8589    1.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3925   -0.1987    1.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0516   -1.3607   -0.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3230   -0.3742   -1.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7665    2.5333   -1.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0686    2.1958   -0.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4652    2.7391    0.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9784   -0.5937   -0.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8388    2.5247   -0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7753    1.4932   -1.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8852    1.7203    1.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7337    2.6475    0.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9342   -1.4928   -0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1622   -1.3014    1.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8757   -0.6917    1.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4832   -0.3340    0.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5084    1.8885    0.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8354    2.7262   -0.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3498    0.1024   -0.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0658    1.7753   -0.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8007    1.4270   -2.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1177    2.4804   -2.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4944    0.5569   -1.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4940   -2.6285   -0.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5093   -1.4563   -0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8740   -0.5726    0.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2097   -2.1613    1.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3955   -2.5461    1.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4107   -0.1592    2.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9332    0.7447    3.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8547    1.3892   -0.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3210    2.0665    1.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6428   -1.7112   -2.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
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 38 78  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Nosokophate	Generator
3-Phosphoglycosyl-2-sesquiterpenyl dihydroxypropionic acid	MeSH
3-{[hydroxy({[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(C-hydroxycarbonimidoyl)oxan-2-yl]oxy})phosphoryl]oxy}-2-{[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]oxy}propanoate	Generator

Chemical Formula

C₂₄H₄₀NO₁₂P

Average Mass

565.5530 Da

Monoisotopic Mass

565.22881 Da

IUPAC Name

(2S)-3-[({[(2R,3R,4S,5R,6S)-6-carbamoyl-3,4,5-trihydroxyoxan-2-yl]oxy}(hydroxy)phosphoryl)oxy]-2-{[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]oxy}propanoic acid

Traditional Name

(2S)-3-({[(2R,3R,4S,5R,6S)-6-carbamoyl-3,4,5-trihydroxyoxan-2-yl]oxy(hydroxy)phosphoryl}oxy)-2-{[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]oxy}propanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)=CCC\C(C)=C\CC\C(C)=C/COC(COP(O)(=O)O[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(N)=O)C(O)=O

InChI Identifier

InChI=1S/C24H40NO12P/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-34-17(23(30)31)13-35-38(32,33)37-24-20(28)18(26)19(27)21(36-24)22(25)29/h7,9,11,17-21,24,26-28H,5-6,8,10,12-13H2,1-4H3,(H2,25,29)(H,30,31)(H,32,33)/b15-9+,16-11-/t17?,18-,19+,20+,21-,24+/m0/s1

InChI Key

BZITUVHDOBTFSW-CWMBNBMKSA-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	NPAtlas	23265883

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	1.18	ALOGPS
logP	1.16	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	1.58	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	215.3 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	136.56 m³·mol⁻¹	ChemAxon
Polarizability	58.18 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

NPA009455

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28637668

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71520905

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Koyama N, Tokura Y, Takahashi Y, Tomoda H: Discovery of nosokophic acid, a predicted intermediate of moenomycins, from nosokomycin-producing Streptomyces sp. K04-0144. Bioorg Med Chem Lett. 2013 Feb 1;23(3):860-3. doi: 10.1016/j.bmcl.2012.11.044. Epub 2012 Nov 29. [PubMed:23265883 ]

Showing NP-Card for Nosokophic acid (NP0011356)

MOL for NP0011356 (Nosokophic acid)

3D MOL for NP0011356 (Nosokophic acid)

3D SDF for NP0011356 (Nosokophic acid)

3D-SDF for NP0011356 (Nosokophic acid)

PDB for NP0011356 (Nosokophic acid)

3D PDB for NP0011356 (Nosokophic acid)

SMILES for NP0011356 (Nosokophic acid)

INCHI for NP0011356 (Nosokophic acid)

Structure for NP0011356 (Nosokophic acid)

3D Structure for NP0011356 (Nosokophic acid)