MiMeDB: Showing metabocard for 4-(4'-(2'-methoxy-4'-sulfoxy-3',5',6'-trimethylbenzoyloxy)-2'-hydroxy-3',5',6'-trimethylbenzoyloxy)-2-methoxy-3,5,6-trimethylbenzoic acid (MMDBc0011451)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-15 03:19:28 UTC

Update Date

2025-10-07 16:05:51 UTC

Metabolite ID

MMDBc0011451

Metabolite Identification

Common Name

4-(4'-(2'-methoxy-4'-sulfoxy-3',5',6'-trimethylbenzoyloxy)-2'-hydroxy-3',5',6'-trimethylbenzoyloxy)-2-methoxy-3,5,6-trimethylbenzoic acid

Description

4-(4'-(2'-methoxy-4'-sulfoxy-3',5',6'-trimethylbenzoyloxy)-2'-hydroxy-3',5',6'-trimethylbenzoyloxy)-2-methoxy-3,5,6-trimethylbenzoic acid is a complex organic compound belonging to the class of benzoic acid derivatives. There is limited literature available on this metabolite, indicating that further research may be needed to fully understand its properties and potential biological significance.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152105192D          

 46 48  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    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
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    4.5375    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
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    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
    0.7145    1.2375    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
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    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
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5572    6.4895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7322    5.0605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    5.7750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  0  0  0  0
 13  2  1  0  0  0  0
 14  3  1  0  0  0  0
 15  4  1  0  0  0  0
 15 12  1  0  0  0  0
 16  5  1  0  0  0  0
 16 13  2  0  0  0  0
 17  6  1  0  0  0  0
 17 14  2  0  0  0  0
 18  7  1  0  0  0  0
 19  8  1  0  0  0  0
 20  9  1  0  0  0  0
 21 12  2  0  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
 24 18  2  0  0  0  0
 24 21  1  0  0  0  0
 25 15  2  0  0  0  0
 25 18  1  0  0  0  0
 26 16  1  0  0  0  0
 26 19  2  0  0  0  0
 27 17  1  0  0  0  0
 27 20  2  0  0  0  0
 28 19  1  0  0  0  0
 28 22  2  0  0  0  0
 29 20  1  0  0  0  0
 29 23  2  0  0  0  0
 30 22  1  0  0  0  0
 31 21  1  0  0  0  0
 32 23  1  0  0  0  0
 33 24  1  0  0  0  0
 34 30  2  0  0  0  0
 35 30  1  0  0  0  0
 36 31  2  0  0  0  0
 37 32  2  0  0  0  0
 41 10  1  0  0  0  0
 41 28  1  0  0  0  0
 42 11  1  0  0  0  0
 42 29  1  0  0  0  0
 43 25  1  0  0  0  0
 43 32  1  0  0  0  0
 44 26  1  0  0  0  0
 44 31  1  0  0  0  0
 45 27  1  0  0  0  0
 46 38  1  0  0  0  0
 46 39  2  0  0  0  0
 46 40  2  0  0  0  0
 46 45  1  0  0  0  0
M  END


  Mrv1652305152105192D          

 46 48  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    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
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    4.5375    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
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    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
    0.7145    1.2375    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
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    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
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5572    6.4895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7322    5.0605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    5.7750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  0  0  0  0
 13  2  1  0  0  0  0
 14  3  1  0  0  0  0
 15  4  1  0  0  0  0
 15 12  1  0  0  0  0
 16  5  1  0  0  0  0
 16 13  2  0  0  0  0
 17  6  1  0  0  0  0
 17 14  2  0  0  0  0
 18  7  1  0  0  0  0
 19  8  1  0  0  0  0
 20  9  1  0  0  0  0
 21 12  2  0  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
 24 18  2  0  0  0  0
 24 21  1  0  0  0  0
 25 15  2  0  0  0  0
 25 18  1  0  0  0  0
 26 16  1  0  0  0  0
 26 19  2  0  0  0  0
 27 17  1  0  0  0  0
 27 20  2  0  0  0  0
 28 19  1  0  0  0  0
 28 22  2  0  0  0  0
 29 20  1  0  0  0  0
 29 23  2  0  0  0  0
 30 22  1  0  0  0  0
 31 21  1  0  0  0  0
 32 23  1  0  0  0  0
 33 24  1  0  0  0  0
 34 30  2  0  0  0  0
 35 30  1  0  0  0  0
 36 31  2  0  0  0  0
 37 32  2  0  0  0  0
 41 10  1  0  0  0  0
 41 28  1  0  0  0  0
 42 11  1  0  0  0  0
 42 29  1  0  0  0  0
 43 25  1  0  0  0  0
 43 32  1  0  0  0  0
 44 26  1  0  0  0  0
 44 31  1  0  0  0  0
 45 27  1  0  0  0  0
 46 38  1  0  0  0  0
 46 39  2  0  0  0  0
 46 40  2  0  0  0  0
 46 45  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0011451

> <DATABASE_NAME>
MIME

> <SMILES>
COC1=C(C(O)=O)C(C)=C(C)C(OC(=O)C2=C(C)C(C)=C(OC(=O)C3=C(OC)C(C)=C(OS(O)(=O)=O)C(C)=C3C)C(C)=C2O)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C32H36O13S/c1-12-15(4)25(43-32(37)23-14(3)17(6)27(45-46(38,39)40)20(9)29(23)42-11)18(7)24(33)21(12)31(36)44-26-16(5)13(2)22(30(34)35)28(41-10)19(26)8/h33H,1-11H3,(H,34,35)(H,38,39,40)

> <INCHI_KEY>
BWGCUMHTLPQADR-UHFFFAOYSA-N

> <FORMULA>
C32H36O13S

> <MOLECULAR_WEIGHT>
660.69

> <EXACT_MASS>
660.187662393

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
67.12130024901263

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{2-hydroxy-4-[2-methoxy-3,5,6-trimethyl-4-(sulfooxy)benzoyloxy]-3,5,6-trimethylbenzoyloxy}-2-methoxy-3,5,6-trimethylbenzoic acid

> <ALOGPS_LOGP>
2.24

> <JCHEM_LOGP>
8.826705532333333

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.7821855365658497

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.2517376046589392

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2905081444822075

> <JCHEM_POLAR_SURFACE_AREA>
192.18999999999997

> <JCHEM_REFRACTIVITY>
169.1708

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.59e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{2-hydroxy-4-[2-methoxy-3,5,6-trimethyl-4-(sulfooxy)benzoyloxy]-3,5,6-trimethylbenzoyloxy}-2-methoxy-3,5,6-trimethylbenzoic 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      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.668  11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.336  13.090   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -12.003   8.470   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.002  10.780   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.336  11.550   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -10.669   9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.002   9.240   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -10.669  10.780   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -9.336   8.470   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.668   8.470   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -5.335   9.240   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0     -14.670  10.010   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0     -14.107  12.114   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0     -12.567   9.446   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -9.336   6.930   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -6.668   6.930   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0     -12.003  11.550   0.000  0.00  0.00           O+0
HETATM   46  S   UNK     0     -13.337  10.780   0.000  0.00  0.00           S+0
CONECT    1   12                                                            
CONECT    2   13                                                            
CONECT    3   14                                                            
CONECT    4   15                                                            
CONECT    5   16                                                            
CONECT    6   17                                                            
CONECT    7   18                                                            
CONECT    8   19                                                            
CONECT    9   20                                                            
CONECT   10   41                                                            
CONECT   11   42                                                            
CONECT   12    1   15   21                                                  
CONECT   13    2   16   22                                                  
CONECT   14    3   17   23                                                  
CONECT   15    4   12   25                                                  
CONECT   16    5   13   26                                                  
CONECT   17    6   14   27                                                  
CONECT   18    7   24   25                                                  
CONECT   19    8   26   28                                                  
CONECT   20    9   27   29                                                  
CONECT   21   12   24   31                                                  
CONECT   22   13   28   30                                                  
CONECT   23   14   29   32                                                  
CONECT   24   18   21   33                                                  
CONECT   25   15   18   43                                                  
CONECT   26   16   19   44                                                  
CONECT   27   17   20   45                                                  
CONECT   28   19   22   41                                                  
CONECT   29   20   23   42                                                  
CONECT   30   22   34   35                                                  
CONECT   31   21   36   44                                                  
CONECT   32   23   37   43                                                  
CONECT   33   24                                                            
CONECT   34   30                                                            
CONECT   35   30                                                            
CONECT   36   31                                                            
CONECT   37   32                                                            
CONECT   38   46                                                            
CONECT   39   46                                                            
CONECT   40   46                                                            
CONECT   41   10   28                                                       
CONECT   42   11   29                                                       
CONECT   43   25   32                                                       
CONECT   44   26   31                                                       
CONECT   45   27   46                                                       
CONECT   46   38   39   40   45                                             
MASTER        0    0    0    0    0    0    0    0   46    0   96    0
END

Synonyms

Value	Source
4-(4'-(2'-Methoxy-4'-sulfoxy-3',5',6'-trimethylbenzoyloxy)-2'-hydroxy-3',5',6'-trimethylbenzoyloxy)-2-methoxy-3,5,6-trimethylbenzoate	Generator
4-(4'-(2'-Methoxy-4'-sulphoxy-3',5',6'-trimethylbenzoyloxy)-2'-hydroxy-3',5',6'-trimethylbenzoyloxy)-2-methoxy-3,5,6-trimethylbenzoate	Generator
4-(4'-(2'-Methoxy-4'-sulphoxy-3',5',6'-trimethylbenzoyloxy)-2'-hydroxy-3',5',6'-trimethylbenzoyloxy)-2-methoxy-3,5,6-trimethylbenzoic acid	Generator

Molecular Formula

C₃₂H₃₆O₁₃S

Average Mass

660.69

Monoisotopic Mass

660.187662393

IUPAC Name

4-{2-hydroxy-4-[2-methoxy-3,5,6-trimethyl-4-(sulfooxy)benzoyloxy]-3,5,6-trimethylbenzoyloxy}-2-methoxy-3,5,6-trimethylbenzoic acid

Traditional Name

4-{2-hydroxy-4-[2-methoxy-3,5,6-trimethyl-4-(sulfooxy)benzoyloxy]-3,5,6-trimethylbenzoyloxy}-2-methoxy-3,5,6-trimethylbenzoic acid

CAS Registry Number

Not Available

SMILES

COC1=C(C(O)=O)C(C)=C(C)C(OC(=O)C2=C(C)C(C)=C(OC(=O)C3=C(OC)C(C)=C(OS(O)(=O)=O)C(C)=C3C)C(C)=C2O)=C1C

InChI Identifier

InChI=1S/C32H36O13S/c1-12-15(4)25(43-32(37)23-14(3)17(6)27(45-46(38,39)40)20(9)29(23)42-11)18(7)24(33)21(12)31(36)44-26-16(5)13(2)22(30(34)35)28(41-10)19(26)8/h33H,1-11H3,(H,34,35)(H,38,39,40)

InChI Key

BWGCUMHTLPQADR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Depsides and depsidones

Sub Class

Not Available

Direct Parent

Depsides and depsidones

Alternative Parents

Substituents

Depside backbone
O-methoxybenzoic acid or derivatives
O-hydroxybenzoic acid ester
Phenylsulfate
Phenol ester
Arylsulfate
Salicylic acid or derivatives
Benzoate ester
Benzoic acid or derivatives
Benzoic acid
Phenoxy compound
O-cresol
Benzoyl
M-cresol
Methoxybenzene
Anisole
Phenol ether
P-cresol
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Vinylogous acid
Organic sulfuric acid or derivatives
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Ether
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.0026 g/L	ALOGPS
logP	2.24	ALOGPS
logP	8.83	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	-2.3	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	192.19 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	169.17 m³·mol⁻¹	ChemAxon
Polarizability	67.12 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_3) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-09	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

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (void)	2025-10-23	226.4
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (void)	2025-10-23	41.8
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	800.4
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	1275.5
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	1242.4
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	406.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	3089.1
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (void)	2025-10-23	108.6
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	404.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	803.0
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (void)	2025-10-23	238.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	208.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	279.8
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (void)	2025-10-23	10.4
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	160.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	198.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	613.9
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	2631.2
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	2016.9

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	4-(4'-(2'-methoxy-4'-sulfoxy-3',5',6'-trimethylbenzoyloxy)-2'-hydroxy-3',5',6'-trimethylbenzoyloxy)-2-methoxy-3,5,6-trimethylbenzoic acid_TMS_1	COC1=C(C)C(OC(=O)C2=C(C)C(C)=C(OC(=O)C3=C(C)C(C)=C(OS(=O)(=O)O)C(C)=C3OC)C(C)=C2O)=C(C)C(C)=C1C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	1779.89
Gas Chromatography	4-(4'-(2'-methoxy-4'-sulfoxy-3',5',6'-trimethylbenzoyloxy)-2'-hydroxy-3',5',6'-trimethylbenzoyloxy)-2-methoxy-3,5,6-trimethylbenzoic acid_TMS_2	COC1=C(C)C(OC(=O)C2=C(C)C(C)=C(OC(=O)C3=C(C)C(C)=C(OS(=O)(=O)O)C(C)=C3OC)C(C)=C2O[Si](C)(C)C)=C(C)C(C)=C1C(=O)O	standard non polar	2025-10-23	1348.89
Gas Chromatography	4-(4'-(2'-methoxy-4'-sulfoxy-3',5',6'-trimethylbenzoyloxy)-2'-hydroxy-3',5',6'-trimethylbenzoyloxy)-2-methoxy-3,5,6-trimethylbenzoic acid_TMS_3	COC1=C(C)C(OC(=O)C2=C(C)C(C)=C(OC(=O)C3=C(C)C(C)=C(OS(=O)(=O)O[Si](C)(C)C)C(C)=C3OC)C(C)=C2O)=C(C)C(C)=C1C(=O)O	standard non polar	2025-10-23	937.352
Gas Chromatography	4-(4'-(2'-methoxy-4'-sulfoxy-3',5',6'-trimethylbenzoyloxy)-2'-hydroxy-3',5',6'-trimethylbenzoyloxy)-2-methoxy-3,5,6-trimethylbenzoic acid_TMS_4	COC1=C(C)C(OC(=O)C2=C(C)C(C)=C(OC(=O)C3=C(C)C(C)=C(OS(=O)(=O)O)C(C)=C3OC)C(C)=C2O[Si](C)(C)C)=C(C)C(C)=C1C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	2207.62
Gas Chromatography	4-(4'-(2'-methoxy-4'-sulfoxy-3',5',6'-trimethylbenzoyloxy)-2'-hydroxy-3',5',6'-trimethylbenzoyloxy)-2-methoxy-3,5,6-trimethylbenzoic acid_TMS_5	COC1=C(C)C(OC(=O)C2=C(C)C(C)=C(OC(=O)C3=C(C)C(C)=C(OS(=O)(=O)O[Si](C)(C)C)C(C)=C3OC)C(C)=C2O)=C(C)C(C)=C1C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	2175.85
Gas Chromatography	4-(4'-(2'-methoxy-4'-sulfoxy-3',5',6'-trimethylbenzoyloxy)-2'-hydroxy-3',5',6'-trimethylbenzoyloxy)-2-methoxy-3,5,6-trimethylbenzoic acid_TMS_6	COC1=C(C)C(OC(=O)C2=C(C)C(C)=C(OC(=O)C3=C(C)C(C)=C(OS(=O)(=O)O[Si](C)(C)C)C(C)=C3OC)C(C)=C2O[Si](C)(C)C)=C(C)C(C)=C1C(=O)O	standard non polar	2025-10-23	2826.88
Gas Chromatography	4-(4'-(2'-methoxy-4'-sulfoxy-3',5',6'-trimethylbenzoyloxy)-2'-hydroxy-3',5',6'-trimethylbenzoyloxy)-2-methoxy-3,5,6-trimethylbenzoic acid_TMS_7	COC1=C(C)C(OC(=O)C2=C(C)C(C)=C(OC(=O)C3=C(C)C(C)=C(OS(=O)(=O)O[Si](C)(C)C)C(C)=C3OC)C(C)=C2O[Si](C)(C)C)=C(C)C(C)=C1C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	2537.45
Gas Chromatography	4-(4'-(2'-methoxy-4'-sulfoxy-3',5',6'-trimethylbenzoyloxy)-2'-hydroxy-3',5',6'-trimethylbenzoyloxy)-2-methoxy-3,5,6-trimethylbenzoic acid_TMS_1	COC1=C(C)C(OC(=O)C2=C(C)C(C)=C(OC(=O)C3=C(C)C(C)=C(OS(=O)(=O)O)C(C)=C3OC)C(C)=C2O)=C(C)C(C)=C1C(=O)O[Si](C)(C)C	standard polar	2025-10-23	1877.61
Gas Chromatography	4-(4'-(2'-methoxy-4'-sulfoxy-3',5',6'-trimethylbenzoyloxy)-2'-hydroxy-3',5',6'-trimethylbenzoyloxy)-2-methoxy-3,5,6-trimethylbenzoic acid_TMS_2	COC1=C(C)C(OC(=O)C2=C(C)C(C)=C(OC(=O)C3=C(C)C(C)=C(OS(=O)(=O)O)C(C)=C3OC)C(C)=C2O[Si](C)(C)C)=C(C)C(C)=C1C(=O)O	standard polar	2025-10-23	1835.43
Gas Chromatography	4-(4'-(2'-methoxy-4'-sulfoxy-3',5',6'-trimethylbenzoyloxy)-2'-hydroxy-3',5',6'-trimethylbenzoyloxy)-2-methoxy-3,5,6-trimethylbenzoic acid_TMS_3	COC1=C(C)C(OC(=O)C2=C(C)C(C)=C(OC(=O)C3=C(C)C(C)=C(OS(=O)(=O)O[Si](C)(C)C)C(C)=C3OC)C(C)=C2O)=C(C)C(C)=C1C(=O)O	standard polar	2025-10-23	2441.2
Gas Chromatography	4-(4'-(2'-methoxy-4'-sulfoxy-3',5',6'-trimethylbenzoyloxy)-2'-hydroxy-3',5',6'-trimethylbenzoyloxy)-2-methoxy-3,5,6-trimethylbenzoic acid_TMS_4	COC1=C(C)C(OC(=O)C2=C(C)C(C)=C(OC(=O)C3=C(C)C(C)=C(OS(=O)(=O)O)C(C)=C3OC)C(C)=C2O[Si](C)(C)C)=C(C)C(C)=C1C(=O)O[Si](C)(C)C	standard polar	2025-10-23	722.855
Gas Chromatography	4-(4'-(2'-methoxy-4'-sulfoxy-3',5',6'-trimethylbenzoyloxy)-2'-hydroxy-3',5',6'-trimethylbenzoyloxy)-2-methoxy-3,5,6-trimethylbenzoic acid_TMS_5	COC1=C(C)C(OC(=O)C2=C(C)C(C)=C(OC(=O)C3=C(C)C(C)=C(OS(=O)(=O)O[Si](C)(C)C)C(C)=C3OC)C(C)=C2O)=C(C)C(C)=C1C(=O)O[Si](C)(C)C	standard polar	2025-10-23	2564.44
Gas Chromatography	4-(4'-(2'-methoxy-4'-sulfoxy-3',5',6'-trimethylbenzoyloxy)-2'-hydroxy-3',5',6'-trimethylbenzoyloxy)-2-methoxy-3,5,6-trimethylbenzoic acid_TMS_6	COC1=C(C)C(OC(=O)C2=C(C)C(C)=C(OC(=O)C3=C(C)C(C)=C(OS(=O)(=O)O[Si](C)(C)C)C(C)=C3OC)C(C)=C2O[Si](C)(C)C)=C(C)C(C)=C1C(=O)O	standard polar	2025-10-23	1902.23
Gas Chromatography	4-(4'-(2'-methoxy-4'-sulfoxy-3',5',6'-trimethylbenzoyloxy)-2'-hydroxy-3',5',6'-trimethylbenzoyloxy)-2-methoxy-3,5,6-trimethylbenzoic acid_TMS_7	COC1=C(C)C(OC(=O)C2=C(C)C(C)=C(OC(=O)C3=C(C)C(C)=C(OS(=O)(=O)O[Si](C)(C)C)C(C)=C3OC)C(C)=C2O[Si](C)(C)C)=C(C)C(C)=C1C(=O)O[Si](C)(C)C	standard polar	2025-10-23	2947.23

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

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

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

Other Exposures

Source Type	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

78435664

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71725782

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

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 4-(4'-(2'-methoxy-4'-sulfoxy-3',5',6'-trimethylbenzoyloxy)-2'-hydroxy-3',5',6'-trimethylbenzoyloxy)-2-methoxy-3,5,6-trimethylbenzoic acid (MMDBc0011451)

MOL for #<Metabolite:0x000055c2065a7bc0>

3D MOL for #<Metabolite:0x000055c2065a7bc0>

3D SDF for #<Metabolite:0x000055c2065a7bc0>

3D-SDF for #<Metabolite:0x000055c2065a7bc0>

PDB for #<Metabolite:0x000055c2065a7bc0>

3D PDB for #<Metabolite:0x000055c2065a7bc0>

SMILES for #<Metabolite:0x000055c2065a7bc0>

INCHI for #<Metabolite:0x000055c2065a7bc0>

Structure for #<Metabolite:0x000055c2065a7bc0>

3D Structure for #<Metabolite:0x000055c2065a7bc0>