MiMeDB: Showing metabocard for Pseudomonic acid C (MMDBc0011734)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 03:29:42 UTC

Update Date

2022-08-31 06:33:30 UTC

Metabolite ID

MMDBc0011734

Metabolite Identification

Common Name

Pseudomonic acid C

Description

Pseudomonic acid C, also known as pseudomonate C, belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Based on a literature review very few articles have been published on Pseudomonic acid C.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152105292D          

 43 43  0  0  1  0            999 V2000
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0013    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    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
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 18  1  1  0  0  0  0
 18 15  1  0  0  0  0
 18 16  2  0  0  0  0
 19  2  1  1  0  0  0
 19 11  1  0  0  0  0
 20  3  1  0  0  0  0
 20 19  1  0  0  0  0
 21 12  1  1  0  0  0
 21 17  1  0  0  0  0
 22 15  1  1  0  0  0
 23 13  1  0  0  0  0
 24 16  1  0  0  0  0
 25 21  1  0  0  0  0
 26 22  1  0  0  0  0
 26 25  1  0  0  0  0
 20 27  1  1  0  0  0
 28 23  2  0  0  0  0
 29 23  1  0  0  0  0
 30 24  2  0  0  0  0
 25 31  1  1  0  0  0
 26 32  1  6  0  0  0
 33 14  1  0  0  0  0
 33 24  1  0  0  0  0
 34 17  1  0  0  0  0
 34 22  1  0  0  0  0
 35 10  1  0  0  0  0
 36 11  1  0  0  0  0
 37 16  1  0  0  0  0
 19 38  1  6  0  0  0
 20 39  1  1  0  0  0
 21 40  1  6  0  0  0
 22 41  1  6  0  0  0
 25 42  1  1  0  0  0
 26 43  1  1  0  0  0
M  END


  Mrv1652305152105292D          

 43 43  0  0  1  0            999 V2000
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0013    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    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
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 18  1  1  0  0  0  0
 18 15  1  0  0  0  0
 18 16  2  0  0  0  0
 19  2  1  1  0  0  0
 19 11  1  0  0  0  0
 20  3  1  0  0  0  0
 20 19  1  0  0  0  0
 21 12  1  1  0  0  0
 21 17  1  0  0  0  0
 22 15  1  1  0  0  0
 23 13  1  0  0  0  0
 24 16  1  0  0  0  0
 25 21  1  0  0  0  0
 26 22  1  0  0  0  0
 26 25  1  0  0  0  0
 20 27  1  1  0  0  0
 28 23  2  0  0  0  0
 29 23  1  0  0  0  0
 30 24  2  0  0  0  0
 25 31  1  1  0  0  0
 26 32  1  6  0  0  0
 33 14  1  0  0  0  0
 33 24  1  0  0  0  0
 34 17  1  0  0  0  0
 34 22  1  0  0  0  0
 35 10  1  0  0  0  0
 36 11  1  0  0  0  0
 37 16  1  0  0  0  0
 19 38  1  6  0  0  0
 20 39  1  1  0  0  0
 21 40  1  6  0  0  0
 22 41  1  6  0  0  0
 25 42  1  1  0  0  0
 26 43  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0011734

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(C[C@@]1([H])CO[C@@]([H])(C\C(C)=C(/[H])C(=O)OCCCCCCCCC(O)=O)[C@]([H])(O)[C@]1([H])O)=C(\[H])[C@@]([H])(C)[C@]([H])(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C26H44O8/c1-18(16-24(30)33-14-9-7-5-4-6-8-13-23(28)29)15-22-26(32)25(31)21(17-34-22)12-10-11-19(2)20(3)27/h10-11,16,19-22,25-27,31-32H,4-9,12-15,17H2,1-3H3,(H,28,29)/b11-10+,18-16+/t19-,20+,21+,22+,25-,26+/m1/s1

> <INCHI_KEY>
KKMHFUKZHJOMJL-WZLBZGCNSA-N

> <FORMULA>
C26H44O8

> <MOLECULAR_WEIGHT>
484.63

> <EXACT_MASS>
484.303618377

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
54.60982978451526

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-{[(2E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2E,4R,5S)-5-hydroxy-4-methylhex-2-en-1-yl]oxan-2-yl]-3-methylbut-2-enoyl]oxy}nonanoic acid

> <ALOGPS_LOGP>
3.63

> <JCHEM_LOGP>
3.3477658536666643

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.106910102686754

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.834071951423933

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4004712624621356

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
131.08859999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-{[(2E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2E,4R,5S)-5-hydroxy-4-methylhex-2-en-1-yl]oxan-2-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      -4.001   5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -12.003   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.003   5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002   7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.336   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669   7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -10.669   3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -10.669   4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.668   0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.001   0.770   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -9.336   5.390   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      13.337   7.700   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      12.003   5.390   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -2.667   7.700   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -5.335  -1.540   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -0.000   7.700   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -5.335   3.080   0.000  0.00  0.00           O+0
HETATM   35  H   UNK     0     -10.669  -0.000   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0      -8.002   3.080   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.000   4.620   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0     -10.669   1.540   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0     -12.003   3.850   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0      -6.668  -0.770   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.667   1.540   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0      -5.335   1.540   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.001  -0.770   0.000  0.00  0.00           H+0
CONECT    1   18                                                            
CONECT    2   19                                                            
CONECT    3   20                                                            
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   13                                                       
CONECT    9    7   14                                                       
CONECT   10   11   12   35                                                  
CONECT   11   10   19   36                                                  
CONECT   12   10   21                                                       
CONECT   13    8   23                                                       
CONECT   14    9   33                                                       
CONECT   15   18   22                                                       
CONECT   16   18   24   37                                                  
CONECT   17   21   34                                                       
CONECT   18    1   15   16                                                  
CONECT   19    2   11   20   38                                             
CONECT   20    3   19   27   39                                             
CONECT   21   12   17   25   40                                             
CONECT   22   15   26   34   41                                             
CONECT   23   13   28   29                                                  
CONECT   24   16   30   33                                                  
CONECT   25   21   26   31   42                                             
CONECT   26   22   25   32   43                                             
CONECT   27   20                                                            
CONECT   28   23                                                            
CONECT   29   23                                                            
CONECT   30   24                                                            
CONECT   31   25                                                            
CONECT   32   26                                                            
CONECT   33   14   24                                                       
CONECT   34   17   22                                                       
CONECT   35   10                                                            
CONECT   36   11                                                            
CONECT   37   16                                                            
CONECT   38   19                                                            
CONECT   39   20                                                            
CONECT   40   21                                                            
CONECT   41   22                                                            
CONECT   42   25                                                            
CONECT   43   26                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   86    0
END

Synonyms

Value	Source
Pseudomonate C	Generator

Molecular Formula

C₂₆H₄₄O₈

Average Mass

484.63

Monoisotopic Mass

484.303618377

IUPAC Name

9-{[(2E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2E,4R,5S)-5-hydroxy-4-methylhex-2-en-1-yl]oxan-2-yl]-3-methylbut-2-enoyl]oxy}nonanoic acid

Traditional Name

9-{[(2E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2E,4R,5S)-5-hydroxy-4-methylhex-2-en-1-yl]oxan-2-yl]-3-methylbut-2-enoyl]oxy}nonanoic acid

CAS Registry Number

Not Available

SMILES

[H]\C(C[C@@]1([H])CO[C@@]([H])(C\C(C)=C(/[H])C(=O)OCCCCCCCCC(O)=O)[C@]([H])(O)[C@]1([H])O)=C(\[H])[C@@]([H])(C)[C@]([H])(C)O

InChI Identifier

InChI=1S/C26H44O8/c1-18(16-24(30)33-14-9-7-5-4-6-8-13-23(28)29)15-22-26(32)25(31)21(17-34-22)12-10-11-19(2)20(3)27/h10-11,16,19-22,25-27,31-32H,4-9,12-15,17H2,1-3H3,(H,28,29)/b11-10+,18-16+/t19-,20+,21+,22+,25-,26+/m1/s1

InChI Key

KKMHFUKZHJOMJL-WZLBZGCNSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Fatty alcohols

Alternative Parents

Substituents

Fatty alcohol
Medium-chain fatty acid
Branched fatty acid
Fatty acid ester
Heterocyclic fatty acid
Hydroxy fatty acid
Oxane
Monosaccharide
Dicarboxylic acid or derivatives
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Carboxylic acid ester
1,2-diol
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Organooxygen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.018 g/L	ALOGPS
logP	3.63	ALOGPS
logP	3.35	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	4.83	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	133.52 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	131.09 m³·mol⁻¹	ChemAxon
Polarizability	54.61 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

C00017910

Chemspider ID

8588492

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10413058

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 Pseudomonic acid C (MMDBc0011734)

MOL for #<Metabolite:0x00007fecbac7f778>

3D MOL for #<Metabolite:0x00007fecbac7f778>

3D SDF for #<Metabolite:0x00007fecbac7f778>

3D-SDF for #<Metabolite:0x00007fecbac7f778>

PDB for #<Metabolite:0x00007fecbac7f778>

3D PDB for #<Metabolite:0x00007fecbac7f778>

SMILES for #<Metabolite:0x00007fecbac7f778>

INCHI for #<Metabolite:0x00007fecbac7f778>

Structure for #<Metabolite:0x00007fecbac7f778>

3D Structure for #<Metabolite:0x00007fecbac7f778>