MiMeDB: Showing metabocard for Sch 528647 (MMDBc0020559)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 10:42:33 UTC

Update Date

2022-08-31 06:46:59 UTC

Metabolite ID

MMDBc0020559

Metabolite Identification

Common Name

Sch 528647

Description

Sch 528647 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. Sch 528647 is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152112422D          

 44 45  0  0  1  0            999 V2000
    0.7621   -0.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0476    0.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9001    2.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2824    3.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5689    3.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7932    9.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9365    8.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4252   10.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3045    8.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2820   10.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4478    7.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9139   11.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8158    6.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    0.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3888    3.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2456    4.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7621    0.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7568    3.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4703    4.7180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7621    2.1305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7707   12.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9590    6.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9816    3.3753    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8383    4.1877    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3496    2.8450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9954   12.5265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4027   12.7746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7343    5.7786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0631    4.4699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3270    5.5305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0629    2.1305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0180    9.8410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7117    8.4642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2005    9.8069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5293    8.4982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5067   11.1837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2230    7.1214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6892   11.1497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0405    7.1554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1023    5.2483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3455    2.7139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2063    3.6574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6951    5.0002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 13 11  2  0  0  0  0
 16 15  1  0  0  0  0
 17 14  1  0  0  0  0
 18  1  1  0  0  0  0
 18  2  1  0  0  0  0
 18 14  2  0  0  0  0
 19  3  2  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  1  0  0  0
 22 12  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  4  1  1  0  0  0
 26 21  1  0  0  0  0
 24 26  1  6  0  0  0
 27 22  2  0  0  0  0
 28 22  1  0  0  0  0
 29 23  2  0  0  0  0
 30  5  1  0  0  0  0
 25 30  1  6  0  0  0
 20 31  1  6  0  0  0
 31 23  1  0  0  0  0
 32 21  1  0  0  0  0
 26 32  1  6  0  0  0
 33  6  1  0  0  0  0
 34  7  1  0  0  0  0
 35  8  1  0  0  0  0
 36  9  1  0  0  0  0
 37 10  1  0  0  0  0
 38 11  1  0  0  0  0
 39 12  1  0  0  0  0
 40 13  1  0  0  0  0
 20 41  1  1  0  0  0
 21 42  1  6  0  0  0
 24 43  1  1  0  0  0
 25 44  1  1  0  0  0
M  END


  Mrv1652305152112422D          

 44 45  0  0  1  0            999 V2000
    0.7621   -0.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0476    0.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9001    2.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2824    3.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5689    3.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7932    9.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9365    8.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4252   10.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3045    8.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2820   10.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4478    7.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9139   11.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8158    6.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    0.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3888    3.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2456    4.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7621    0.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7568    3.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4703    4.7180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7621    2.1305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7707   12.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9590    6.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9816    3.3753    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8383    4.1877    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3496    2.8450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9954   12.5265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4027   12.7746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7343    5.7786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0631    4.4699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3270    5.5305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0629    2.1305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0180    9.8410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7117    8.4642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2005    9.8069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5293    8.4982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5067   11.1837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2230    7.1214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6892   11.1497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0405    7.1554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1023    5.2483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3455    2.7139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2063    3.6574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6951    5.0002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 13 11  2  0  0  0  0
 16 15  1  0  0  0  0
 17 14  1  0  0  0  0
 18  1  1  0  0  0  0
 18  2  1  0  0  0  0
 18 14  2  0  0  0  0
 19  3  2  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  1  0  0  0
 22 12  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  4  1  1  0  0  0
 26 21  1  0  0  0  0
 24 26  1  6  0  0  0
 27 22  2  0  0  0  0
 28 22  1  0  0  0  0
 29 23  2  0  0  0  0
 30  5  1  0  0  0  0
 25 30  1  6  0  0  0
 20 31  1  6  0  0  0
 31 23  1  0  0  0  0
 32 21  1  0  0  0  0
 26 32  1  6  0  0  0
 33  6  1  0  0  0  0
 34  7  1  0  0  0  0
 35  8  1  0  0  0  0
 36  9  1  0  0  0  0
 37 10  1  0  0  0  0
 38 11  1  0  0  0  0
 39 12  1  0  0  0  0
 40 13  1  0  0  0  0
 20 41  1  1  0  0  0
 21 42  1  6  0  0  0
 24 43  1  1  0  0  0
 25 44  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0020559

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C26H34O6/c1-18(2)14-17-21-26(4,32-21)24-19(3)15-16-20(25(24)30-5)31-23(29)13-11-9-7-6-8-10-12-22(27)28/h6-14,20-21,24-25H,3,15-17H2,1-2,4-5H3,(H,27,28)/b8-6+,9-7+,12-10+,13-11+/t20-,21-,24+,25-,26+/m1/s1

> <INCHI_KEY>
OZEROECWNOAONO-JOOYSTLBSA-N

> <FORMULA>
C26H34O6

> <MOLECULAR_WEIGHT>
442.552

> <EXACT_MASS>
442.235538815

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
50.33416832081889

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4E,6E,8E)-10-{[(1R,2S,3S)-2-methoxy-3-[(2R,3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]-4-methylidenecyclohexyl]oxy}-10-oxodeca-2,4,6,8-tetraenoic acid

> <ALOGPS_LOGP>
4.99

> <JCHEM_LOGP>
4.718297391666667

> <ALOGPS_LOGS>
-5.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.884221257394323

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8851701428177488

> <JCHEM_POLAR_SURFACE_AREA>
85.36

> <JCHEM_REFRACTIVITY>
128.72039999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.96e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,6E,8E)-10-{[(1R,2S,3S)-2-methoxy-3-[(2R,3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]-4-methylidenecyclohexyl]oxy}-10-oxodeca-2,4,6,8-tetraenoic 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       1.423  -0.643   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.089   1.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.547   4.257   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.527   6.301   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.062   7.354   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.214  17.843   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.481  16.327   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.394  18.833   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.302  15.337   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.126  20.350   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.569  13.820   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.306  21.340   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.389  12.830   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.756   1.667   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.459   6.764   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.192   8.280   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.756   3.207   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.423   0.897   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.279   5.774   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.745   8.807   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.423   3.977   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.039  22.856   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.657  11.314   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.832   6.301   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.565   7.817   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.653   5.311   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.591  23.383   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       8.218  23.846   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       5.104  10.787   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.118   8.344   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.477  10.324   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -0.117   3.977   0.000  0.00  0.00           O+0
HETATM   33  H   UNK     0       3.767  18.370   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0       6.929  15.800   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0       7.841  18.306   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.855  15.863   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0       4.679  20.876   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0       6.016  13.293   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0       8.753  20.813   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.942  13.357   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.924   9.797   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.512   5.066   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.385   6.827   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.297   9.334   0.000  0.00  0.00           H+0
CONECT    1   18                                                            
CONECT    2   18                                                            
CONECT    3   19                                                            
CONECT    4   26                                                            
CONECT    5   30                                                            
CONECT    6    7    8   33                                                  
CONECT    7    6    9   34                                                  
CONECT    8    6   10   35                                                  
CONECT    9    7   11   36                                                  
CONECT   10    8   12   37                                                  
CONECT   11    9   13   38                                                  
CONECT   12   10   22   39                                                  
CONECT   13   11   23   40                                                  
CONECT   14   17   18                                                       
CONECT   15   16   19                                                       
CONECT   16   15   20                                                       
CONECT   17   14   21                                                       
CONECT   18    1    2   14                                                  
CONECT   19    3   15   24                                                  
CONECT   20   16   25   31   41                                             
CONECT   21   17   26   32   42                                             
CONECT   22   12   27   28                                                  
CONECT   23   13   29   31                                                  
CONECT   24   19   25   26   43                                             
CONECT   25   20   24   30   44                                             
CONECT   26    4   21   24   32                                             
CONECT   27   22                                                            
CONECT   28   22                                                            
CONECT   29   23                                                            
CONECT   30    5   25                                                       
CONECT   31   20   23                                                       
CONECT   32   21   26                                                       
CONECT   33    6                                                            
CONECT   34    7                                                            
CONECT   35    8                                                            
CONECT   36    9                                                            
CONECT   37   10                                                            
CONECT   38   11                                                            
CONECT   39   12                                                            
CONECT   40   13                                                            
CONECT   41   20                                                            
CONECT   42   21                                                            
CONECT   43   24                                                            
CONECT   44   25                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   90    0
END

Synonyms

Not Available

Molecular Formula

C₂₆H₃₄O₆

Average Mass

442.552

Monoisotopic Mass

442.235538815

IUPAC Name

(2E,4E,6E,8E)-10-{[(1R,2S,3S)-2-methoxy-3-[(2R,3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]-4-methylidenecyclohexyl]oxy}-10-oxodeca-2,4,6,8-tetraenoic acid

Traditional Name

(2E,4E,6E,8E)-10-{[(1R,2S,3S)-2-methoxy-3-[(2R,3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]-4-methylidenecyclohexyl]oxy}-10-oxodeca-2,4,6,8-tetraenoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C26H34O6/c1-18(2)14-17-21-26(4,32-21)24-19(3)15-16-20(25(24)30-5)31-23(29)13-11-9-7-6-8-10-12-22(27)28/h6-14,20-21,24-25H,3,15-17H2,1-2,4-5H3,(H,27,28)/b8-6+,9-7+,12-10+,13-11+/t20-,21-,24+,25-,26+/m1/s1

InChI Key

OZEROECWNOAONO-JOOYSTLBSA-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
Heterocyclic fatty acid
Fatty acid ester
Epoxy fatty acid
Branched fatty acid
Unsaturated fatty acid
Dicarboxylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
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

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.002 g/L	ALOGPS
logP	4.99	ALOGPS
logP	4.72	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	4.88	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	85.36 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	128.72 m³·mol⁻¹	ChemAxon
Polarizability	50.33 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-10	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum

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
Eukaryota/Fungi	Ascomycota	1	Human feces	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

78442874

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139588866

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 Sch 528647 (MMDBc0020559)

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