NP-MRD: Showing NP-Card for trehalose-mono-mycolate (NP0339954)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2024-09-12 00:25:55 UTC

Updated at

2024-09-12 00:25:56 UTC

NP-MRD ID

NP0339954

Secondary Accession Numbers

None

Natural Product Identification

Common Name

trehalose-mono-mycolate

Description

Based on a literature review very few articles have been published on trehalose-mono-mycolate.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05272302582D          

103106  0  0  0  0            999 V2000
   10.7171    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2933    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0078    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0078   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.7223    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4367    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1512    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8657    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5801    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2946    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0091    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7235    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4380    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1525    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8670    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5814    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2959    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0104    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7248    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.4393    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.8518   10.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.2643    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.9788    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.9788    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.6933    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.6933    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.4077    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.4077    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.1222    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.1222    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.8367    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.8367    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.5511    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.3761    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.9636    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.9636    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.6781    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.6781    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.3926    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.3926   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.1071   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.1071   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.8215   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.8215   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.5360   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.5360   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.2505   -4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.2505   -5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.9649   -6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.9649   -6.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.6794   -7.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.6794   -8.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   53.3939   -8.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2933    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0078    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  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
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
 75 76  1  0  0  0  0
 76 77  1  0  0  0  0
 77 78  1  0  0  0  0
 58 60  1  0  0  0  0
 45 47  1  0  0  0  0
 27 79  1  0  0  0  0
 79 80  2  0  0  0  0
 79 81  1  0  0  0  0
 81 82  1  0  0  0  0
 82 83  1  0  0  0  0
 83 84  1  0  0  0  0
 84 85  1  0  0  0  0
 85 86  1  0  0  0  0
 86 87  1  0  0  0  0
 87 88  1  0  0  0  0
 83 88  1  0  0  0  0
 88 89  1  0  0  0  0
 87 90  1  0  0  0  0
 86 91  1  0  0  0  0
 85 92  1  0  0  0  0
 92 93  1  0  0  0  0
 93 94  1  0  0  0  0
 94 95  1  0  0  0  0
 95 96  1  0  0  0  0
 96 97  1  0  0  0  0
 97 98  1  0  0  0  0
 93 98  1  0  0  0  0
 97 99  1  0  0  0  0
 99100  1  0  0  0  0
 96101  1  0  0  0  0
 95102  1  0  0  0  0
 94103  1  0  0  0  0
M  END


  Mrv2104 05272302582D          

103106  0  0  0  0            999 V2000
   10.7171    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2933    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0078    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0078   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.7223    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4367    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1512    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8657    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5801    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2946    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0091    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7235    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4380    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1525    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8670    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5814    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2959    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0104    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7248    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.4393    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.8518   10.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.2643    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.9788    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.9788    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.6933    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.6933    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.4077    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.4077    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.1222    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.1222    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.8367    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.8367    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.5511    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.3761    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.9636    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.9636    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.6781    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.6781    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.3926    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.3926   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.1071   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.1071   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.8215   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.8215   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.5360   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.5360   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.2505   -4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.2505   -5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.9649   -6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.9649   -6.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.6794   -7.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.6794   -8.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   53.3939   -8.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2933    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0078    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  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
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
 75 76  1  0  0  0  0
 76 77  1  0  0  0  0
 77 78  1  0  0  0  0
 58 60  1  0  0  0  0
 45 47  1  0  0  0  0
 27 79  1  0  0  0  0
 79 80  2  0  0  0  0
 79 81  1  0  0  0  0
 81 82  1  0  0  0  0
 82 83  1  0  0  0  0
 83 84  1  0  0  0  0
 84 85  1  0  0  0  0
 85 86  1  0  0  0  0
 86 87  1  0  0  0  0
 87 88  1  0  0  0  0
 83 88  1  0  0  0  0
 88 89  1  0  0  0  0
 87 90  1  0  0  0  0
 86 91  1  0  0  0  0
 85 92  1  0  0  0  0
 92 93  1  0  0  0  0
 93 94  1  0  0  0  0
 94 95  1  0  0  0  0
 95 96  1  0  0  0  0
 96 97  1  0  0  0  0
 97 98  1  0  0  0  0
 93 98  1  0  0  0  0
 97 99  1  0  0  0  0
 99100  1  0  0  0  0
 96101  1  0  0  0  0
 95102  1  0  0  0  0
 94103  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0339954

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCC(C(O)CCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC)C(=O)OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C90H172O13/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-34-38-42-50-56-62-68-78(88(99)100-73-81-83(94)85(96)87(98)90(102-81)103-89-86(97)84(95)82(93)80(72-91)101-89)79(92)69-63-57-51-43-39-35-31-33-37-41-47-53-59-65-75-71-77(75)67-61-55-49-45-44-48-54-60-66-76-70-74(76)64-58-52-46-40-36-32-29-20-18-16-14-12-10-8-6-4-2/h74-87,89-98H,3-73H2,1-2H3

> <INCHI_KEY>
HASPJLRXBAGTID-UHFFFAOYNA-N

> <FORMULA>
C90H172O13

> <MOLECULAR_WEIGHT>
1462.353

> <EXACT_MASS>
1461.279795598

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
275

> <JCHEM_AVERAGE_POLARIZABILITY>
194.21103264028676

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3,4,5-trihydroxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methyl 2-(1-hydroxy-16-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}hexadecyl)octacosanoate

> <JCHEM_LOGP>
27.090892735000004

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.42774519438257

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.905986631106929

> <JCHEM_PKA_STRONGEST_BASIC>
-2.931822510986575

> <JCHEM_POLAR_SURFACE_AREA>
215.82999999999998

> <JCHEM_REFRACTIVITY>
424.86509999999976

> <JCHEM_ROTATABLE_BOND_COUNT>
77

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3,4,5-trihydroxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methyl 2-(1-hydroxy-16-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}hexadecyl)octacosanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  C   UNK     0      20.005  17.710   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      21.339  18.480   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      22.673  17.710   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      24.006  18.480   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      25.340  17.710   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      26.674  18.480   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      28.007  17.710   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      29.341  18.480   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      30.675  17.710   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      32.008  18.480   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      33.342  17.710   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      34.676  18.480   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      36.009  17.710   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      37.343  18.480   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      38.677  17.710   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      40.010  18.480   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      41.344  17.710   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      42.678  18.480   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      44.011  17.710   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      45.345  18.480   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      46.679  17.710   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      48.012  18.480   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      49.346  17.710   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      50.680  18.480   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      52.013  17.710   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      53.347  18.480   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      54.681  17.710   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      56.015  18.480   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      56.015  20.020   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      57.348  17.710   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      58.682  18.480   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      60.016  17.710   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      61.349  18.480   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      62.683  17.710   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      64.017  18.480   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      65.350  17.710   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      66.684  18.480   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      68.018  17.710   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      69.351  18.480   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      70.685  17.710   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      72.019  18.480   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      73.352  17.710   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      74.686  18.480   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      76.020  17.710   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      77.353  18.480   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      78.123  19.814   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      78.893  18.480   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      80.227  17.710   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      80.227  16.170   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      81.561  15.400   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      81.561  13.860   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      82.894  13.090   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      82.894  11.550   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      84.228  10.780   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      84.228   9.240   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      85.562   8.470   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      85.562   6.930   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      86.895   6.160   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      88.435   6.160   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      87.665   4.826   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      87.665   3.286   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      88.999   2.516   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      88.999   0.976   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      90.333   0.206   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      90.333  -1.334   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      91.667  -2.104   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      91.667  -3.644   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      93.000  -4.414   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      93.000  -5.954   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      94.334  -6.724   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      94.334  -8.264   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      95.668  -9.034   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      95.668 -10.574   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      97.001 -11.344   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      97.001 -12.884   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      98.335 -13.654   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      98.335 -15.194   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      99.669 -15.964   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      54.681  16.170   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0      56.015  15.400   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      53.347  15.400   0.000  0.00  0.00           O+0
HETATM   82  C   UNK     0      53.347  13.860   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      52.013  13.090   0.000  0.00  0.00           C+0
HETATM   84  O   UNK     0      52.013  11.550   0.000  0.00  0.00           O+0
HETATM   85  C   UNK     0      50.680  10.780   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      49.346  11.550   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      49.346  13.090   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      50.680  13.860   0.000  0.00  0.00           C+0
HETATM   89  O   UNK     0      50.680  15.400   0.000  0.00  0.00           O+0
HETATM   90  O   UNK     0      48.012  13.860   0.000  0.00  0.00           O+0
HETATM   91  O   UNK     0      48.012  10.780   0.000  0.00  0.00           O+0
HETATM   92  O   UNK     0      50.680   9.240   0.000  0.00  0.00           O+0
HETATM   93  C   UNK     0      49.346   8.470   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0      49.346   6.930   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0      48.012   6.160   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0      46.679   6.930   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0      46.679   8.470   0.000  0.00  0.00           C+0
HETATM   98  O   UNK     0      48.012   9.240   0.000  0.00  0.00           O+0
HETATM   99  C   UNK     0      45.345   9.240   0.000  0.00  0.00           C+0
HETATM  100  O   UNK     0      45.345  10.780   0.000  0.00  0.00           O+0
HETATM  101  O   UNK     0      45.345   6.160   0.000  0.00  0.00           O+0
HETATM  102  O   UNK     0      48.012   4.620   0.000  0.00  0.00           O+0
HETATM  103  O   UNK     0      50.680   6.160   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   79                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   45                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59   60                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61   58                                                  
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69   71                                                       
CONECT   71   70   72                                                       
CONECT   72   71   73                                                       
CONECT   73   72   74                                                       
CONECT   74   73   75                                                       
CONECT   75   74   76                                                       
CONECT   76   75   77                                                       
CONECT   77   76   78                                                       
CONECT   78   77                                                            
CONECT   79   27   80   81                                                  
CONECT   80   79                                                            
CONECT   81   79   82                                                       
CONECT   82   81   83                                                       
CONECT   83   82   84   88                                                  
CONECT   84   83   85                                                       
CONECT   85   84   86   92                                                  
CONECT   86   85   87   91                                                  
CONECT   87   86   88   90                                                  
CONECT   88   87   83   89                                                  
CONECT   89   88                                                            
CONECT   90   87                                                            
CONECT   91   86                                                            
CONECT   92   85   93                                                       
CONECT   93   92   94   98                                                  
CONECT   94   93   95  103                                                  
CONECT   95   94   96  102                                                  
CONECT   96   95   97  101                                                  
CONECT   97   96   98   99                                                  
CONECT   98   97   93                                                       
CONECT   99   97  100                                                       
CONECT  100   99                                                            
CONECT  101   96                                                            
CONECT  102   95                                                            
CONECT  103   94                                                            
MASTER        0    0    0    0    0    0    0    0  103    0  212    0
END

View in JSmol

Synonyms

Value	Source
Trehalose-mono-mycolic acid	Generator

Chemical Formula

C₉₀H₁₇₂O₁₃

Average Mass

1462.3530 Da

Monoisotopic Mass

1461.27980 Da

IUPAC Name

(3,4,5-trihydroxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methyl 2-(1-hydroxy-16-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}hexadecyl)octacosanoate

Traditional Name

(3,4,5-trihydroxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methyl 2-(1-hydroxy-16-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}hexadecyl)octacosanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCC(C(O)CCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC)C(=O)OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1/C90H172O13/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-34-38-42-50-56-62-68-78(88(99)100-73-81-83(94)85(96)87(98)90(102-81)103-89-86(97)84(95)82(93)80(72-91)101-89)79(92)69-63-57-51-43-39-35-31-33-37-41-47-53-59-65-75-71-77(75)67-61-55-49-45-44-48-54-60-66-76-70-74(76)64-58-52-46-40-36-32-29-20-18-16-14-12-10-8-6-4-2/h74-87,89-98H,3-73H2,1-2H3

InChI Key

HASPJLRXBAGTID-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

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	27.09	ChemAxon
pKa (Strongest Acidic)	11.91	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	215.83 Å²	ChemAxon
Rotatable Bond Count	77	ChemAxon
Refractivity	424.87 m³·mol⁻¹	ChemAxon
Polarizability	194.21 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for trehalose-mono-mycolate (NP0339954)

MOL for NP0339954 (trehalose-mono-mycolate)

3D MOL for NP0339954 (trehalose-mono-mycolate)

3D SDF for NP0339954 (trehalose-mono-mycolate)

3D-SDF for NP0339954 (trehalose-mono-mycolate)

PDB for NP0339954 (trehalose-mono-mycolate)

3D PDB for NP0339954 (trehalose-mono-mycolate)

SMILES for NP0339954 (trehalose-mono-mycolate)

INCHI for NP0339954 (trehalose-mono-mycolate)

Structure for NP0339954 (trehalose-mono-mycolate)

3D Structure for NP0339954 (trehalose-mono-mycolate)