MiMeDB: Showing metabocard for Pestaloficiol T (MMDBc0010596)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 02:43:07 UTC

Update Date

2022-08-31 06:31:58 UTC

Metabolite ID

MMDBc0010596

Metabolite Identification

Common Name

Pestaloficiol T

Description

(1S)-1-[5-(hydroxymethyl)-4-methoxy-2-oxo-2H-pyran-6-yl]heptyl 2-hydroxy-6-[2-hydroxy-4-methoxy-6-(methoxycarbonyl)phenoxy]-4-methylbenzoate belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group. Based on a literature review very few articles have been published on (1S)-1-[5-(hydroxymethyl)-4-methoxy-2-oxo-2H-pyran-6-yl]heptyl 2-hydroxy-6-[2-hydroxy-4-methoxy-6-(methoxycarbonyl)phenoxy]-4-methylbenzoate.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152104432D          

 44 46  0  0  1  0            999 V2000
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    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
    5.7158    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    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
    9.2881    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8592    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    1.6500    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
    7.8592    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 17  2  1  0  0  0  0
 17 11  2  0  0  0  0
 17 12  1  0  0  0  0
 18 13  2  0  0  0  0
 18 14  1  0  0  0  0
 19 13  1  0  0  0  0
 20 16  1  0  0  0  0
 21 11  1  0  0  0  0
 22 14  2  0  0  0  0
 23 10  1  0  0  0  0
 24 15  2  0  0  0  0
 24 20  1  0  0  0  0
 25 12  2  0  0  0  0
 26 15  1  0  0  0  0
 27 21  2  0  0  0  0
 27 25  1  0  0  0  0
 28 19  2  0  0  0  0
 28 22  1  0  0  0  0
 29 20  2  0  0  0  0
 29 23  1  0  0  0  0
 30 19  1  0  0  0  0
 31 27  1  0  0  0  0
 32 16  1  0  0  0  0
 33 21  1  0  0  0  0
 34 22  1  0  0  0  0
 35 26  2  0  0  0  0
 36 30  2  0  0  0  0
 37 31  2  0  0  0  0
 38  3  1  0  0  0  0
 38 18  1  0  0  0  0
 39  4  1  0  0  0  0
 39 24  1  0  0  0  0
 40  5  1  0  0  0  0
 40 30  1  0  0  0  0
 41 25  1  0  0  0  0
 41 28  1  0  0  0  0
 23 42  1  6  0  0  0
 42 31  1  0  0  0  0
 43 26  1  0  0  0  0
 43 29  1  0  0  0  0
 23 44  1  6  0  0  0
M  END


  Mrv1652305152104432D          

 44 46  0  0  1  0            999 V2000
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    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
    5.7158    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    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
    9.2881    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8592    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    1.6500    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
    7.8592    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 17  2  1  0  0  0  0
 17 11  2  0  0  0  0
 17 12  1  0  0  0  0
 18 13  2  0  0  0  0
 18 14  1  0  0  0  0
 19 13  1  0  0  0  0
 20 16  1  0  0  0  0
 21 11  1  0  0  0  0
 22 14  2  0  0  0  0
 23 10  1  0  0  0  0
 24 15  2  0  0  0  0
 24 20  1  0  0  0  0
 25 12  2  0  0  0  0
 26 15  1  0  0  0  0
 27 21  2  0  0  0  0
 27 25  1  0  0  0  0
 28 19  2  0  0  0  0
 28 22  1  0  0  0  0
 29 20  2  0  0  0  0
 29 23  1  0  0  0  0
 30 19  1  0  0  0  0
 31 27  1  0  0  0  0
 32 16  1  0  0  0  0
 33 21  1  0  0  0  0
 34 22  1  0  0  0  0
 35 26  2  0  0  0  0
 36 30  2  0  0  0  0
 37 31  2  0  0  0  0
 38  3  1  0  0  0  0
 38 18  1  0  0  0  0
 39  4  1  0  0  0  0
 39 24  1  0  0  0  0
 40  5  1  0  0  0  0
 40 30  1  0  0  0  0
 41 25  1  0  0  0  0
 41 28  1  0  0  0  0
 23 42  1  6  0  0  0
 42 31  1  0  0  0  0
 43 26  1  0  0  0  0
 43 29  1  0  0  0  0
 23 44  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0010596

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](CCCCCC)(OC(=O)C1=C(O)C=C(C)C=C1OC1=C(C=C(OC)C=C1O)C(=O)OC)C1=C(CO)C(OC)=CC(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C31H36O12/c1-6-7-8-9-10-23(29-20(16-32)24(39-4)15-26(35)43-29)42-31(37)27-21(33)11-17(2)12-25(27)41-28-19(30(36)40-5)13-18(38-3)14-22(28)34/h11-15,23,32-34H,6-10,16H2,1-5H3/t23-/m0/s1

> <INCHI_KEY>
XCYKAMMGHWDGSQ-QHCPKHFHSA-N

> <FORMULA>
C31H36O12

> <MOLECULAR_WEIGHT>
600.617

> <EXACT_MASS>
600.220676599

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
62.24796206533089

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S)-1-[5-(hydroxymethyl)-4-methoxy-2-oxo-2H-pyran-6-yl]heptyl 2-hydroxy-6-[2-hydroxy-4-methoxy-6-(methoxycarbonyl)phenoxy]-4-methylbenzoate

> <ALOGPS_LOGP>
4.42

> <JCHEM_LOGP>
5.692644743000001

> <ALOGPS_LOGS>
-5.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.52460485723612

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.097688212554752

> <JCHEM_PKA_STRONGEST_BASIC>
-2.836132421110464

> <JCHEM_POLAR_SURFACE_AREA>
167.28

> <JCHEM_REFRACTIVITY>
157.05960000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S)-1-[3-(hydroxymethyl)-4-methoxy-6-oxopyran-2-yl]heptyl 2-hydroxy-6-[2-hydroxy-4-methoxy-6-(methoxycarbonyl)phenoxy]-4-methylbenzoate

> <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       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.337  -1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      22.673   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.337  12.320   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.005   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002   3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336   5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669   7.700   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.003   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.670   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.005   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.672   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.004   9.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.003  10.010   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      20.005   0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.672   3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.337   9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.338   0.770   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      14.670  10.010   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.004   7.700   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.337   3.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.338   2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.337   7.700   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      18.672   4.620   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      10.669   9.240   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      10.669   3.080   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      16.004   0.000   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      17.338   6.930   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      17.338   5.390   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      14.670   5.390   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      21.339   0.000   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      14.670  11.550   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      20.005   5.390   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      16.004   3.080   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      12.003   5.390   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      14.670   6.930   0.000  0.00  0.00           O+0
HETATM   44  H   UNK     0      12.003   8.470   0.000  0.00  0.00           H+0
CONECT    1    6                                                            
CONECT    2   17                                                            
CONECT    3   38                                                            
CONECT    4   39                                                            
CONECT    5   40                                                            
CONECT    6    1    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   23                                                       
CONECT   11   17   21                                                       
CONECT   12   17   25                                                       
CONECT   13   18   19                                                       
CONECT   14   18   22                                                       
CONECT   15   24   26                                                       
CONECT   16   20   32                                                       
CONECT   17    2   11   12                                                  
CONECT   18   13   14   38                                                  
CONECT   19   13   28   30                                                  
CONECT   20   16   24   29                                                  
CONECT   21   11   27   33                                                  
CONECT   22   14   28   34                                                  
CONECT   23   10   29   42   44                                             
CONECT   24   15   20   39                                                  
CONECT   25   12   27   41                                                  
CONECT   26   15   35   43                                                  
CONECT   27   21   25   31                                                  
CONECT   28   19   22   41                                                  
CONECT   29   20   23   43                                                  
CONECT   30   19   36   40                                                  
CONECT   31   27   37   42                                                  
CONECT   32   16                                                            
CONECT   33   21                                                            
CONECT   34   22                                                            
CONECT   35   26                                                            
CONECT   36   30                                                            
CONECT   37   31                                                            
CONECT   38    3   18                                                       
CONECT   39    4   24                                                       
CONECT   40    5   30                                                       
CONECT   41   25   28                                                       
CONECT   42   23   31                                                       
CONECT   43   26   29                                                       
CONECT   44   23                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   92    0
END

Synonyms

Value	Source
(1S)-1-[5-(Hydroxymethyl)-4-methoxy-2-oxo-2H-pyran-6-yl]heptyl 2-hydroxy-6-[2-hydroxy-4-methoxy-6-(methoxycarbonyl)phenoxy]-4-methylbenzoic acid	Generator

Molecular Formula

C₃₁H₃₆O₁₂

Average Mass

600.617

Monoisotopic Mass

600.220676599

IUPAC Name

(1S)-1-[5-(hydroxymethyl)-4-methoxy-2-oxo-2H-pyran-6-yl]heptyl 2-hydroxy-6-[2-hydroxy-4-methoxy-6-(methoxycarbonyl)phenoxy]-4-methylbenzoate

Traditional Name

(1S)-1-[3-(hydroxymethyl)-4-methoxy-6-oxopyran-2-yl]heptyl 2-hydroxy-6-[2-hydroxy-4-methoxy-6-(methoxycarbonyl)phenoxy]-4-methylbenzoate

CAS Registry Number

Not Available

SMILES

[H][C@@](CCCCCC)(OC(=O)C1=C(O)C=C(C)C=C1OC1=C(C=C(OC)C=C1O)C(=O)OC)C1=C(CO)C(OC)=CC(=O)O1

InChI Identifier

InChI=1S/C31H36O12/c1-6-7-8-9-10-23(29-20(16-32)24(39-4)15-26(35)43-29)42-31(37)27-21(33)11-17(2)12-25(27)41-28-19(30(36)40-5)13-18(38-3)14-22(28)34/h11-15,23,32-34H,6-10,16H2,1-5H3/t23-/m0/s1

InChI Key

XCYKAMMGHWDGSQ-QHCPKHFHSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylethers

Direct Parent

Diphenylethers

Alternative Parents

Substituents

Diphenylether
M-hydroxybenzoic acid ester
O-hydroxybenzoic acid ester
M-methoxybenzoic acid or derivatives
Diaryl ether
Salicylic acid or derivatives
Methoxyphenol
Benzoate ester
Benzoic acid or derivatives
Phenoxy compound
Methoxybenzene
Phenol ether
M-cresol
Benzoyl
Anisole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Toluene
Pyranone
Phenol
Alkyl aryl ether
Pyran
Dicarboxylic acid or derivatives
Heteroaromatic compound
Vinylogous ester
Vinylogous acid
Methyl ester
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic alcohol
Primary alcohol
Organooxygen compound
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.0055 g/L	ALOGPS
logP	4.42	ALOGPS
logP	5.69	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	8.1	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	167.28 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	157.06 m³·mol⁻¹	ChemAxon
Polarizability	62.25 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 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
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-23	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

78441116

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585903

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 Pestaloficiol T (MMDBc0010596)

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