MiMeDB: Showing metabocard for Pseudomonic acid D (MMDBc0017800)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 08:06:24 UTC

Update Date

2022-08-31 06:42:55 UTC

Metabolite ID

MMDBc0017800

Metabolite Identification

Common Name

Pseudomonic acid D

Description

Pseudomonic acid D, also known as pseudomonate D, belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Based on a literature review very few articles have been published on Pseudomonic acid D.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152110062D          

 46 47  0  0  1  0            999 V2000
    2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743    3.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    2.9980    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5888    2.1730    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013    5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158    4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868    6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3033    3.4105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3033    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283    3.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.4250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743    2.5855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033    2.5855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9189    4.3385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7199    3.9939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  2  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  1  0  0  0
 19 15  1  0  0  0  0
 20 12  1  1  0  0  0
 21 14  1  6  0  0  0
 22 10  1  0  0  0  0
 23 13  1  0  0  0  0
 24 19  1  0  0  0  0
 25 20  1  0  0  0  0
 25 24  1  0  0  0  0
 26 17  1  1  0  0  0
 26 21  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
 24 31  1  1  0  0  0
 25 32  1  6  0  0  0
 33 11  1  0  0  0  0
 33 23  1  0  0  0  0
 34 15  1  0  0  0  0
 34 20  1  0  0  0  0
 35 21  1  0  0  0  0
 35 26  1  0  0  0  0
 36  4  1  0  0  0  0
 37  6  1  0  0  0  0
 38 13  1  0  0  0  0
 17 39  1  1  0  0  0
 18 40  1  6  0  0  0
 19 41  1  6  0  0  0
 20 42  1  6  0  0  0
 21 43  1  1  0  0  0
 24 44  1  1  0  0  0
 25 45  1  1  0  0  0
 26 46  1  6  0  0  0
M  END


  Mrv1652305152110062D          

 46 47  0  0  1  0            999 V2000
    2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743    3.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    2.9980    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5888    2.1730    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013    5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158    4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868    6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3033    3.4105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3033    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283    3.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.4250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743    2.5855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033    2.5855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9189    4.3385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7199    3.9939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  2  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  1  0  0  0
 19 15  1  0  0  0  0
 20 12  1  1  0  0  0
 21 14  1  6  0  0  0
 22 10  1  0  0  0  0
 23 13  1  0  0  0  0
 24 19  1  0  0  0  0
 25 20  1  0  0  0  0
 25 24  1  0  0  0  0
 26 17  1  1  0  0  0
 26 21  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
 24 31  1  1  0  0  0
 25 32  1  6  0  0  0
 33 11  1  0  0  0  0
 33 23  1  0  0  0  0
 34 15  1  0  0  0  0
 34 20  1  0  0  0  0
 35 21  1  0  0  0  0
 35 26  1  0  0  0  0
 36  4  1  0  0  0  0
 37  6  1  0  0  0  0
 38 13  1  0  0  0  0
 17 39  1  1  0  0  0
 18 40  1  6  0  0  0
 19 41  1  6  0  0  0
 20 42  1  6  0  0  0
 21 43  1  1  0  0  0
 24 44  1  1  0  0  0
 25 45  1  1  0  0  0
 26 46  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0017800

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(CCCCOC(=O)C(\[H])=C(/C)C[C@]1([H])OC[C@]([H])(C[C@]2([H])O[C@@]2([H])[C@@]([H])(C)[C@]([H])(C)O)[C@@]([H])(O)[C@@]1([H])O)=C(\[H])CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H42O9/c1-16(13-23(30)33-11-9-7-5-4-6-8-10-22(28)29)12-20-25(32)24(31)19(15-34-20)14-21-26(35-21)17(2)18(3)27/h4,6,13,17-21,24-27,31-32H,5,7-12,14-15H2,1-3H3,(H,28,29)/b6-4+,16-13+/t17-,18-,19-,20-,21-,24+,25-,26-/m0/s1

> <INCHI_KEY>
RJGJFSVDQPCELW-VCXQKUNESA-N

> <FORMULA>
C26H42O9

> <MOLECULAR_WEIGHT>
498.613

> <EXACT_MASS>
498.282882932

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
54.53451245589885

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4E)-9-{[(2E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-{[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl}oxan-2-yl]-3-methylbut-2-enoyl]oxy}non-4-enoic acid

> <ALOGPS_LOGP>
2.55

> <JCHEM_LOGP>
2.089404018999999

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.104769927633853

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.762415996553696

> <JCHEM_PKA_STRONGEST_BASIC>
-2.71476683945935

> <JCHEM_POLAR_SURFACE_AREA>
146.05

> <JCHEM_REFRACTIVITY>
130.51069999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4E)-9-{[(2E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-{[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl}oxan-2-yl]-3-methylbut-2-enoyl]oxy}non-4-enoic 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  10.010   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.232   6.366   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.232   3.286   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.668  11.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335  12.320   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.002  12.320   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.336  11.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667  12.320   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.336  10.010   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  12.320   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  12.320   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.566   5.596   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.566   4.056   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336  10.010   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.669   7.700   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -10.669   9.240   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.002  12.320   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.899   6.366   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       9.899   3.286   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0     -12.003  10.010   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0     -10.669   7.700   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       1.334  10.010   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      10.669  12.320   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       8.002  13.860   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -0.000  12.320   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       6.668  10.010   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      11.439   6.366   0.000  0.00  0.00           O+0
HETATM   36  H   UNK     0      -6.668  10.010   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0      -8.002  13.860   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.667  13.860   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0       7.232   4.826   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0       9.899   4.826   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0      10.669  10.780   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0       6.668  13.090   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0       9.182   8.099   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0       8.002  10.780   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0       9.336  13.090   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0       8.810   7.455   0.000  0.00  0.00           H+0
CONECT    1   16                                                            
CONECT    2   17                                                            
CONECT    3   18                                                            
CONECT    4    5    6   36                                                  
CONECT    5    4    7                                                       
CONECT    6    4    8   37                                                  
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   22                                                       
CONECT   11    9   33                                                       
CONECT   12   16   20                                                       
CONECT   13   16   23   38                                                  
CONECT   14   19   21                                                       
CONECT   15   19   34                                                       
CONECT   16    1   12   13                                                  
CONECT   17    2   18   26   39                                             
CONECT   18    3   17   27   40                                             
CONECT   19   14   15   24   41                                             
CONECT   20   12   25   34   42                                             
CONECT   21   14   26   35   43                                             
CONECT   22   10   28   29                                                  
CONECT   23   13   30   33                                                  
CONECT   24   19   25   31   44                                             
CONECT   25   20   24   32   45                                             
CONECT   26   17   21   35   46                                             
CONECT   27   18                                                            
CONECT   28   22                                                            
CONECT   29   22                                                            
CONECT   30   23                                                            
CONECT   31   24                                                            
CONECT   32   25                                                            
CONECT   33   11   23                                                       
CONECT   34   15   20                                                       
CONECT   35   21   26                                                       
CONECT   36    4                                                            
CONECT   37    6                                                            
CONECT   38   13                                                            
CONECT   39   17                                                            
CONECT   40   18                                                            
CONECT   41   19                                                            
CONECT   42   20                                                            
CONECT   43   21                                                            
CONECT   44   24                                                            
CONECT   45   25                                                            
CONECT   46   26                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   94    0
END

Synonyms

Value	Source
Pseudomonate D	Generator

Molecular Formula

C₂₆H₄₂O₉

Average Mass

498.613

Monoisotopic Mass

498.282882932

IUPAC Name

(4E)-9-{[(2E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-{[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl}oxan-2-yl]-3-methylbut-2-enoyl]oxy}non-4-enoic acid

Traditional Name

(4E)-9-{[(2E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-{[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl}oxan-2-yl]-3-methylbut-2-enoyl]oxy}non-4-enoic acid

CAS Registry Number

Not Available

SMILES

[H]\C(CCCCOC(=O)C(\[H])=C(/C)C[C@]1([H])OC[C@]([H])(C[C@]2([H])O[C@@]2([H])[C@@]([H])(C)[C@]([H])(C)O)[C@@]([H])(O)[C@@]1([H])O)=C(\[H])CCC(O)=O

InChI Identifier

InChI=1S/C26H42O9/c1-16(13-23(30)33-11-9-7-5-4-6-8-10-22(28)29)12-20-25(32)24(31)19(15-34-20)14-21-26(35-21)17(2)18(3)27/h4,6,13,17-21,24-27,31-32H,5,7-12,14-15H2,1-3H3,(H,28,29)/b6-4+,16-13+/t17-,18-,19-,20-,21-,24+,25-,26-/m0/s1

InChI Key

RJGJFSVDQPCELW-VCXQKUNESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Medium-chain fatty acids

Alternative Parents

Substituents

Medium-chain fatty acid
Branched fatty acid
Epoxy fatty acid
Fatty acid ester
Heterocyclic fatty acid
Hydroxy fatty acid
Unsaturated 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
Oxirane
Ether
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic oxide
Alcohol
Organooxygen 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	0.042 g/L	ALOGPS
logP	2.55	ALOGPS
logP	2.09	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	4.76	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	146.05 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	130.51 m³·mol⁻¹	ChemAxon
Polarizability	54.53 Å³	ChemAxon
Number of Rings	2	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

C00017911

Chemspider ID

8204442

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10028871

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 D (MMDBc0017800)

MOL for #<Metabolite:0x00007fed149f0cf0>

3D MOL for #<Metabolite:0x00007fed149f0cf0>

3D SDF for #<Metabolite:0x00007fed149f0cf0>

3D-SDF for #<Metabolite:0x00007fed149f0cf0>

PDB for #<Metabolite:0x00007fed149f0cf0>

3D PDB for #<Metabolite:0x00007fed149f0cf0>

SMILES for #<Metabolite:0x00007fed149f0cf0>

INCHI for #<Metabolite:0x00007fed149f0cf0>

Structure for #<Metabolite:0x00007fed149f0cf0>

3D Structure for #<Metabolite:0x00007fed149f0cf0>