NP-MRD: Showing NP-Card for Mycangimycin (NP0008186)

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Record Information

Version

1.0

Created at

2020-12-09 05:50:38 UTC

Updated at

2021-07-15 16:59:40 UTC

NP-MRD ID

NP0008186

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Mycangimycin

Provided By

NPAtlas

Description

Mycangimycin belongs to the class of organic compounds known as 1,2-dioxolanes. These are organic compounds containing 1,2-dioxolane, an aliphatic five-member ring with two oxygen atoms in ring positions 1 and 2. Mycangimycin is found in Streptomyces. It was first documented in 2009 (PMID: 19125624). Based on a literature review very few articles have been published on Mycangimycin (PMID: 24817085).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106073D          

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     RDKit          3D

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  7 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  6  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  6  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 22 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0008186

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])[C@@]1([H])OO[C@@]([H])(C([H])([H])C(\[H])=C(\[H])/C(/[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(\[H])/C(/[H])=C(\[H])C([H])=C([H])[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16-19(24-23-18)17-20(21)22/h2-14,18-19H,1,15-17H2,(H,21,22)/b4-3+,6-5-,8-7+,10-9+,12-11-,14-13-/t18-,19-/m0/s1

> <INCHI_KEY>
JSGYAPYVMBOAFU-MXUCQTDSSA-N

> <FORMULA>
C20H24O4

> <MOLECULAR_WEIGHT>
328.408

> <EXACT_MASS>
328.167459253

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
38.88325576672135

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(3S,5S)-5-[(2Z,4Z,6E,8E,10Z,12E)-pentadeca-2,4,6,8,10,12,14-heptaen-1-yl]-1,2-dioxolan-3-yl]acetic acid

> <ALOGPS_LOGP>
5.10

> <JCHEM_LOGP>
4.214889079999999

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.268160812583226

> <JCHEM_PKA_STRONGEST_BASIC>
-4.828388290156027

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
102.94389999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3S,5S)-5-[(2Z,4Z,6E,8E,10Z,12E)-pentadeca-2,4,6,8,10,12,14-heptaen-1-yl]-1,2-dioxolan-3-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 48 48  0  0  0  0  0  0  0  0999 V2000
  -10.6614    1.5832   -2.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4538    1.5689   -2.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7963    0.9878   -1.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5085    0.9132   -0.9657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0734    0.2694    0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8371    0.1309    0.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7320    0.6253   -0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4904    0.4331    0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3589    0.8940   -0.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1053    0.6299   -0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0938    1.0413   -0.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2789    0.7059   -0.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4152   -0.0649    0.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5652   -0.4265    1.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8533   -0.0598    0.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6329   -1.2464    0.3417 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9610   -0.8365   -0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8139   -2.0517    0.1017 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7701   -1.6315    1.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6657   -0.5019    0.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5344   -0.0743   -0.4031 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5581   -0.0393    1.7097 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8780   -2.9412    0.6914 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0561   -2.1138    1.3686 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6176    1.6928   -2.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0676    0.8612   -1.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7578    2.0235   -3.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4640    0.5426   -0.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8550    1.3427   -1.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8657   -0.1223    0.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5957   -0.3713    1.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9699    1.1462   -1.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3651   -0.1192    1.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4525    1.4414   -1.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1041    0.0708    0.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0985    1.6228   -1.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    1.0645   -0.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5399   -0.3957    1.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5859   -1.0267    2.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7919    0.6680   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4988    0.4078    1.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0459   -1.9084   -0.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9569   -0.5892   -1.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3117    0.0665    0.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2521   -2.4524   -0.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1975   -1.2567    2.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4217   -2.5033    1.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2110   -0.0008    2.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 18 23  1  0
 23 24  1  0
 24 16  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  3 28  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  6
 17 43  1  0
 17 44  1  0
 18 45  1  6
 19 46  1  0
 19 47  1  0
 22 48  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0     -10.661   1.583  -2.560  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.454   1.569  -2.380  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.796   0.988  -1.229  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.508   0.913  -0.966  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.073   0.269   0.265  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.837   0.131   0.613  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.732   0.625  -0.209  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.490   0.433   0.171  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.359   0.894  -0.587  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.105   0.630  -0.139  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.094   1.041  -0.811  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.279   0.706  -0.303  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.415  -0.065   0.898  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.565  -0.427   1.421  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.853  -0.060   0.804  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.633  -1.246   0.342  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.961  -0.837  -0.246  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.814  -2.052   0.102  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.770  -1.632   1.177  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.666  -0.502   0.757  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.534  -0.074  -0.403  0.00  0.00           O+0
HETATM   22  O   UNK     0       9.558  -0.039   1.710  0.00  0.00           O+0
HETATM   23  O   UNK     0       5.878  -2.941   0.691  0.00  0.00           O+0
HETATM   24  O   UNK     0       5.056  -2.114   1.369  0.00  0.00           O+0
HETATM   25  H   UNK     0     -11.618   1.693  -2.884  0.00  0.00           H+0
HETATM   26  H   UNK     0     -11.068   0.861  -1.517  0.00  0.00           H+0
HETATM   27  H   UNK     0      -8.758   2.023  -3.130  0.00  0.00           H+0
HETATM   28  H   UNK     0      -9.464   0.543  -0.451  0.00  0.00           H+0
HETATM   29  H   UNK     0      -6.855   1.343  -1.696  0.00  0.00           H+0
HETATM   30  H   UNK     0      -7.866  -0.122   0.953  0.00  0.00           H+0
HETATM   31  H   UNK     0      -5.596  -0.371   1.534  0.00  0.00           H+0
HETATM   32  H   UNK     0      -4.970   1.146  -1.115  0.00  0.00           H+0
HETATM   33  H   UNK     0      -3.365  -0.119   1.122  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.453   1.441  -1.502  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.104   0.071   0.785  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.099   1.623  -1.730  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.144   1.065  -0.885  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.540  -0.396   1.448  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.586  -1.027   2.360  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.792   0.668  -0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.499   0.408   1.627  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.046  -1.908  -0.352  0.00  0.00           H+0
HETATM   43  H   UNK     0       5.957  -0.589  -1.306  0.00  0.00           H+0
HETATM   44  H   UNK     0       6.312   0.067   0.338  0.00  0.00           H+0
HETATM   45  H   UNK     0       7.252  -2.452  -0.801  0.00  0.00           H+0
HETATM   46  H   UNK     0       7.197  -1.257   2.052  0.00  0.00           H+0
HETATM   47  H   UNK     0       8.422  -2.503   1.427  0.00  0.00           H+0
HETATM   48  H   UNK     0       9.211  -0.001   2.671  0.00  0.00           H+0
CONECT    1    2   25   26                                                  
CONECT    2    1    3   27                                                  
CONECT    3    2    4   28                                                  
CONECT    4    3    5   29                                                  
CONECT    5    4    6   30                                                  
CONECT    6    5    7   31                                                  
CONECT    7    6    8   32                                                  
CONECT    8    7    9   33                                                  
CONECT    9    8   10   34                                                  
CONECT   10    9   11   35                                                  
CONECT   11   10   12   36                                                  
CONECT   12   11   13   37                                                  
CONECT   13   12   14   38                                                  
CONECT   14   13   15   39                                                  
CONECT   15   14   16   40   41                                             
CONECT   16   15   17   24   42                                             
CONECT   17   16   18   43   44                                             
CONECT   18   17   19   23   45                                             
CONECT   19   18   20   46   47                                             
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   48                                                       
CONECT   23   18   24                                                       
CONECT   24   23   16                                                       
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    2                                                            
CONECT   28    3                                                            
CONECT   29    4                                                            
CONECT   30    5                                                            
CONECT   31    6                                                            
CONECT   32    7                                                            
CONECT   33    8                                                            
CONECT   34    9                                                            
CONECT   35   10                                                            
CONECT   36   11                                                            
CONECT   37   12                                                            
CONECT   38   13                                                            
CONECT   39   14                                                            
CONECT   40   15                                                            
CONECT   41   15                                                            
CONECT   42   16                                                            
CONECT   43   17                                                            
CONECT   44   17                                                            
CONECT   45   18                                                            
CONECT   46   19                                                            
CONECT   47   19                                                            
CONECT   48   22                                                            
MASTER        0    0    0    0    0    0    0    0   48    0   96    0
END

RDKit          3D

48 48  0  0  0  0  0  0  0  0999 V2000
  -10.6614    1.5832   -2.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4538    1.5689   -2.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7963    0.9878   -1.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5085    0.9132   -0.9657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0734    0.2694    0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8371    0.1309    0.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7320    0.6253   -0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4904    0.4331    0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3589    0.8940   -0.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1053    0.6299   -0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0938    1.0413   -0.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2789    0.7059   -0.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4152   -0.0649    0.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5652   -0.4265    1.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8533   -0.0598    0.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6329   -1.2464    0.3417 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9610   -0.8365   -0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8139   -2.0517    0.1017 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7701   -1.6315    1.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6657   -0.5019    0.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5344   -0.0743   -0.4031 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5581   -0.0393    1.7097 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8780   -2.9412    0.6914 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0561   -2.1138    1.3686 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6176    1.6928   -2.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0676    0.8612   -1.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7578    2.0235   -3.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4640    0.5426   -0.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8550    1.3427   -1.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8657   -0.1223    0.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5957   -0.3713    1.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9699    1.1462   -1.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3651   -0.1192    1.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4525    1.4414   -1.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1041    0.0708    0.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0985    1.6228   -1.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    1.0645   -0.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5399   -0.3957    1.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5859   -1.0267    2.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7919    0.6680   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4988    0.4078    1.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0459   -1.9084   -0.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9569   -0.5892   -1.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3117    0.0665    0.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2521   -2.4524   -0.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1975   -1.2567    2.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4217   -2.5033    1.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2110   -0.0008    2.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 18 23  1  0
 23 24  1  0
 24 16  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  3 28  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  6
 17 43  1  0
 17 44  1  0
 18 45  1  6
 19 46  1  0
 19 47  1  0
 22 48  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
2-[(3S,5S)-5-[(2Z,4Z,6E,8E,10Z,12E)-Pentadeca-2,4,6,8,10,12,14-heptaen-1-yl]-1,2-dioxolan-3-yl]acetate	Generator

Chemical Formula

C₂₀H₂₄O₄

Average Mass

328.4080 Da

Monoisotopic Mass

328.16746 Da

IUPAC Name

2-[(3S,5S)-5-[(2Z,4Z,6E,8E,10Z,12E)-pentadeca-2,4,6,8,10,12,14-heptaen-1-yl]-1,2-dioxolan-3-yl]acetic acid

Traditional Name

[(3S,5S)-5-[(2Z,4Z,6E,8E,10Z,12E)-pentadeca-2,4,6,8,10,12,14-heptaen-1-yl]-1,2-dioxolan-3-yl]acetic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C[C@@H]1C[C@H](C\C=C/C=C\C=C\C=C\C=C/C=C/C=C)OO1

InChI Identifier

InChI=1S/C20H24O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16-19(24-23-18)17-20(21)22/h2-14,18-19H,1,15-17H2,(H,21,22)/b4-3+,6-5-,8-7+,10-9+,12-11-,14-13-/t18-,19-/m0/s1

InChI Key

JSGYAPYVMBOAFU-MXUCQTDSSA-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	19125624

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,2-dioxolanes. These are organic compounds containing 1,2-dioxolane, an aliphatic five-member ring with two oxygen atoms in ring positions 1 and 2.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Dioxolanes

Sub Class

1,2-dioxolanes

Direct Parent

1,2-dioxolanes

Alternative Parents

Substituents

Ortho-dioxolane
Dialkyl peroxide
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	5.1	ALOGPS
logP	4.21	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	4.27	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	102.94 m³·mol⁻¹	ChemAxon
Polarizability	38.88 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA024745

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28286065

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25209890

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Oh DC, Scott JJ, Currie CR, Clardy J: Mycangimycin, a polyene peroxide from a mutualist Streptomyces sp. Org Lett. 2009 Feb 5;11(3):633-6. doi: 10.1021/ol802709x. [PubMed:19125624 ]
Kurtboke DI, French JR, Hayes RA, Quinn RJ: Eco-taxonomic insights into actinomycete symbionts of termites for discovery of novel bioactive compounds. Adv Biochem Eng Biotechnol. 2015;147:111-35. doi: 10.1007/10_2014_270. [PubMed:24817085 ]

Showing NP-Card for Mycangimycin (NP0008186)

MOL for NP0008186 (Mycangimycin)

3D MOL for NP0008186 (Mycangimycin)

3D SDF for NP0008186 (Mycangimycin)

3D-SDF for NP0008186 (Mycangimycin)

PDB for NP0008186 (Mycangimycin)

3D PDB for NP0008186 (Mycangimycin)

SMILES for NP0008186 (Mycangimycin)

INCHI for NP0008186 (Mycangimycin)

Structure for NP0008186 (Mycangimycin)

3D Structure for NP0008186 (Mycangimycin)