MiMeDB: Showing metabocard for Mupirocin F2 (MMDBc0019053)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 09:10:30 UTC

Update Date

2022-08-31 06:44:52 UTC

Metabolite ID

MMDBc0019053

Metabolite Identification

Common Name

Mupirocin F2

Description

Mupirocin F2 belongs to the class of organic compounds known as pyranodioxins. These are polycyclic compounds containing a pyranodioxin moiety, which consists of a pyran ring fused to a dioxin ring. Mupirocin F2 is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152111102D          

 43 45  0  0  1  0            999 V2000
    4.3642    3.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2520    5.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6548    7.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6511    2.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9366    2.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3655    2.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2221    2.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0800    2.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5076    2.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7945    2.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    2.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9353    3.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6498    2.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5606    6.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1666    5.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6498    3.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6598    6.0799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8612    6.8800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8167    6.4466    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1988    6.3777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9353    4.6155    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5089    2.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3642    2.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8663    5.8543    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1861    5.8183    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6389    5.0019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2691    7.4544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2234    2.5530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5089    1.3155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3642    1.3155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8652    4.2085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0787    2.5530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1958    5.0216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6721    5.6337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5716    5.0519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9353    2.1405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4534    6.3055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0677    6.6544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3225    7.1071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660    7.1856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6453    4.1954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4274    5.2495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4697    5.4092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 16  1  1  0  0  0  0
 16 12  1  0  0  0  0
 16 13  2  0  0  0  0
 17  2  1  6  0  0  0
 18  3  1  0  0  0  0
 18 17  1  0  0  0  0
 19 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20 14  1  0  0  0  0
 21 12  1  6  0  0  0
 22 10  1  0  0  0  0
 23 13  1  0  0  0  0
 24 17  1  6  0  0  0
 24 20  1  0  0  0  0
 25 19  1  0  0  0  0
 26 21  1  0  0  0  0
 26 25  1  0  0  0  0
 18 27  1  1  0  0  0
 28 22  2  0  0  0  0
 29 22  1  0  0  0  0
 30 23  2  0  0  0  0
 26 31  1  1  0  0  0
 32 11  1  0  0  0  0
 32 23  1  0  0  0  0
 33 15  1  0  0  0  0
 33 21  1  0  0  0  0
 34 20  1  0  0  0  0
 34 25  1  0  0  0  0
 35 24  1  0  0  0  0
 35 26  1  0  0  0  0
 36 13  1  0  0  0  0
 17 37  1  1  0  0  0
 18 38  1  6  0  0  0
 19 39  1  1  0  0  0
 20 40  1  1  0  0  0
 21 41  1  1  0  0  0
 24 42  1  1  0  0  0
 25 43  1  1  0  0  0
M  END


  Mrv1652305152111102D          

 43 45  0  0  1  0            999 V2000
    4.3642    3.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2520    5.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6548    7.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6511    2.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9366    2.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3655    2.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2221    2.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0800    2.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5076    2.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7945    2.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    2.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9353    3.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6498    2.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5606    6.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1666    5.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6498    3.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6598    6.0799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8612    6.8800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8167    6.4466    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1988    6.3777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9353    4.6155    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5089    2.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3642    2.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8663    5.8543    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1861    5.8183    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6389    5.0019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2691    7.4544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2234    2.5530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5089    1.3155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3642    1.3155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8652    4.2085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0787    2.5530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1958    5.0216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6721    5.6337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5716    5.0519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9353    2.1405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4534    6.3055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0677    6.6544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3225    7.1071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660    7.1856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6453    4.1954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4274    5.2495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4697    5.4092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 16  1  1  0  0  0  0
 16 12  1  0  0  0  0
 16 13  2  0  0  0  0
 17  2  1  6  0  0  0
 18  3  1  0  0  0  0
 18 17  1  0  0  0  0
 19 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20 14  1  0  0  0  0
 21 12  1  6  0  0  0
 22 10  1  0  0  0  0
 23 13  1  0  0  0  0
 24 17  1  6  0  0  0
 24 20  1  0  0  0  0
 25 19  1  0  0  0  0
 26 21  1  0  0  0  0
 26 25  1  0  0  0  0
 18 27  1  1  0  0  0
 28 22  2  0  0  0  0
 29 22  1  0  0  0  0
 30 23  2  0  0  0  0
 26 31  1  1  0  0  0
 32 11  1  0  0  0  0
 32 23  1  0  0  0  0
 33 15  1  0  0  0  0
 33 21  1  0  0  0  0
 34 20  1  0  0  0  0
 34 25  1  0  0  0  0
 35 24  1  0  0  0  0
 35 26  1  0  0  0  0
 36 13  1  0  0  0  0
 17 37  1  1  0  0  0
 18 38  1  6  0  0  0
 19 39  1  1  0  0  0
 20 40  1  1  0  0  0
 21 41  1  1  0  0  0
 24 42  1  1  0  0  0
 25 43  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0019053

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(=C(\C)C[C@]1([H])OC[C@]2([H])C[C@@]3([H])O[C@]2([H])[C@]1(O)O[C@@]3([H])[C@@]([H])(C)[C@]([H])(C)O)C(=O)OCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H42O9/c1-16(13-23(30)32-11-9-7-5-4-6-8-10-22(28)29)12-21-26(31)25-19(15-33-21)14-20(34-25)24(35-26)17(2)18(3)27/h13,17-21,24-25,27,31H,4-12,14-15H2,1-3H3,(H,28,29)/b16-13+/t17-,18-,19-,20+,21-,24-,25-,26+/m0/s1

> <INCHI_KEY>
OWPQRCRAFRHUIF-REVXWKCCSA-N

> <FORMULA>
C26H42O9

> <MOLECULAR_WEIGHT>
498.613

> <EXACT_MASS>
498.282882932

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
55.043307380726226

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-{[(2E)-4-[(1R,2S,4R,5S,8S,9S)-4-hydroxy-2-[(2S,3S)-3-hydroxybutan-2-yl]-3,6,10-trioxatricyclo[6.2.1.0^{4,9}]undecan-5-yl]-3-methylbut-2-enoyl]oxy}nonanoic acid

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
3.423345206333332

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.192548919889541

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.8340697992844515

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7148390094227794

> <JCHEM_POLAR_SURFACE_AREA>
131.75

> <JCHEM_REFRACTIVITY>
127.3513

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-{[(2E)-4-[(1R,2S,4R,5S,8S,9S)-4-hydroxy-2-[(2S,3S)-3-hydroxybutan-2-yl]-3,6,10-trioxatricyclo[6.2.1.0^{4,9}]undecan-5-yl]-3-methylbut-2-enoyl]oxy}nonanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0       8.147   7.076   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.670  10.277   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.422  13.264   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.149   3.996   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.815   4.766   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.482   4.766   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.481   3.996   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.816   3.996   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.148   4.766   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.150   4.766   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.814   3.996   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.479   7.076   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.813   4.766   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.646  12.942   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.044  11.001   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.813   6.306   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.565  11.349   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.941  12.843   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.258  12.034   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.838  11.905   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.479   8.616   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      21.483   3.996   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.147   3.996   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.084  10.928   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.947  10.861   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.793   9.337   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       9.836  13.915   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      22.817   4.766   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      21.483   2.456   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       8.147   2.456   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       7.215   7.856   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       9.480   4.766   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       4.099   9.374   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       6.855  10.516   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       8.534   9.430   0.000  0.00  0.00           O+0
HETATM   36  H   UNK     0       5.479   3.996   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0      12.046  11.770   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0       9.460  12.421   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.335  13.267   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0       8.150  13.413   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0       6.805   7.831   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0      10.131   9.799   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.610  10.097   0.000  0.00  0.00           H+0
CONECT    1   16                                                            
CONECT    2   17                                                            
CONECT    3   18                                                            
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   22                                                       
CONECT   11    9   32                                                       
CONECT   12   16   21                                                       
CONECT   13   16   23   36                                                  
CONECT   14   19   20                                                       
CONECT   15   19   33                                                       
CONECT   16    1   12   13                                                  
CONECT   17    2   18   24   37                                             
CONECT   18    3   17   27   38                                             
CONECT   19   14   15   25   39                                             
CONECT   20   14   24   34   40                                             
CONECT   21   12   26   33   41                                             
CONECT   22   10   28   29                                                  
CONECT   23   13   30   32                                                  
CONECT   24   17   20   35   42                                             
CONECT   25   19   26   34   43                                             
CONECT   26   21   25   31   35                                             
CONECT   27   18                                                            
CONECT   28   22                                                            
CONECT   29   22                                                            
CONECT   30   23                                                            
CONECT   31   26                                                            
CONECT   32   11   23                                                       
CONECT   33   15   21                                                       
CONECT   34   20   25                                                       
CONECT   35   24   26                                                       
CONECT   36   13                                                            
CONECT   37   17                                                            
CONECT   38   18                                                            
CONECT   39   19                                                            
CONECT   40   20                                                            
CONECT   41   21                                                            
CONECT   42   24                                                            
CONECT   43   25                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   90    0
END

Synonyms

Not Available

Molecular Formula

C₂₆H₄₂O₉

Average Mass

498.613

Monoisotopic Mass

498.282882932

IUPAC Name

9-{[(2E)-4-[(1R,2S,4R,5S,8S,9S)-4-hydroxy-2-[(2S,3S)-3-hydroxybutan-2-yl]-3,6,10-trioxatricyclo[6.2.1.0^{4,9}]undecan-5-yl]-3-methylbut-2-enoyl]oxy}nonanoic acid

Traditional Name

9-{[(2E)-4-[(1R,2S,4R,5S,8S,9S)-4-hydroxy-2-[(2S,3S)-3-hydroxybutan-2-yl]-3,6,10-trioxatricyclo[6.2.1.0^{4,9}]undecan-5-yl]-3-methylbut-2-enoyl]oxy}nonanoic acid

CAS Registry Number

Not Available

SMILES

[H]\C(=C(\C)C[C@]1([H])OC[C@]2([H])C[C@@]3([H])O[C@]2([H])[C@]1(O)O[C@@]3([H])[C@@]([H])(C)[C@]([H])(C)O)C(=O)OCCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C26H42O9/c1-16(13-23(30)32-11-9-7-5-4-6-8-10-22(28)29)12-21-26(31)25-19(15-33-21)14-20(34-25)24(35-26)17(2)18(3)27/h13,17-21,24-25,27,31H,4-12,14-15H2,1-3H3,(H,28,29)/b16-13+/t17-,18-,19-,20+,21-,24-,25-,26+/m0/s1

InChI Key

OWPQRCRAFRHUIF-REVXWKCCSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyranodioxins. These are polycyclic compounds containing a pyranodioxin moiety, which consists of a pyran ring fused to a dioxin ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyranodioxins

Sub Class

Not Available

Direct Parent

Pyranodioxins

Alternative Parents

Substituents

Pyranodioxin
Medium-chain fatty acid
Branched fatty acid
Fatty acid ester
Heterocyclic fatty acid
Hydroxy fatty acid
Oxepane
Para-dioxane
Dicarboxylic acid or derivatives
Monosaccharide
Oxane
Fatty acyl
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Oxolane
Secondary alcohol
Hemiacetal
Carboxylic acid ester
Oxacycle
Carboxylic acid derivative
Ether
Dialkyl ether
Carboxylic acid
Organic oxygen compound
Alcohol
Organic oxide
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.046 g/L	ALOGPS
logP	2.36	ALOGPS
logP	3.42	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	4.83	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	131.75 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	127.35 m³·mol⁻¹	ChemAxon
Polarizability	55.04 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	1	Human ; Human subgingival plaque	Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB 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

101953196

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for Mupirocin F2 (MMDBc0019053)

MOL for #<Metabolite:0x00007fecaf1dc1f0>

3D MOL for #<Metabolite:0x00007fecaf1dc1f0>

3D SDF for #<Metabolite:0x00007fecaf1dc1f0>

3D-SDF for #<Metabolite:0x00007fecaf1dc1f0>

PDB for #<Metabolite:0x00007fecaf1dc1f0>

3D PDB for #<Metabolite:0x00007fecaf1dc1f0>

SMILES for #<Metabolite:0x00007fecaf1dc1f0>

INCHI for #<Metabolite:0x00007fecaf1dc1f0>

Structure for #<Metabolite:0x00007fecaf1dc1f0>

3D Structure for #<Metabolite:0x00007fecaf1dc1f0>