MiMeDB: Showing metabocard for Aspergilol A (MMDBc0009503)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-15 02:00:33 UTC

Update Date

2025-10-07 16:05:37 UTC

Metabolite ID

MMDBc0009503

Metabolite Identification

Common Name

Aspergilol A

Description

Aspergilol A is a secondary metabolite belonging to the class of polyketides. This compound has garnered attention in biomedical research due to its significant cytotoxic activities against various cancer cell lines, including MCF-7, MDA-MB231, and HepG2, with reported IC50 values ranging from 21.20 to 48.76 μM. The ability of aspergilol A to inhibit the growth of these cancer cells highlights its potential as a therapeutic agent in oncology. Furthermore, its structural analog, aspergilol B, has also demonstrated cytotoxic effects, specifically on MCF-7 cells with an IC50 of 27.41 μM, suggesting that related compounds within this chemical class may share similar biological activities. The exploration of aspergilol A and its derivatives could lead to the development of novel anti-cancer therapies, making it an important subject of study in the fields of medicinal chemistry and cancer biology. (PMID:33480256 )

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152104002D          

 44 48  0  0  1  0            999 V2000
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    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
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    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
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    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    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    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
   -1.4289    2.4750    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
   -0.7145    2.0625    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    2.0625    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    0.8250    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
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3789    0.4838    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
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
 16  2  1  0  0  0  0
 16  8  2  0  0  0  0
 16  9  1  0  0  0  0
 17  3  1  0  0  0  0
 17 10  2  0  0  0  0
 18  8  1  0  0  0  0
 18 11  2  0  0  0  0
 19 12  2  0  0  0  0
 19 13  1  0  0  0  0
 20  9  2  0  0  0  0
 20 11  1  0  0  0  0
 21 10  1  0  0  0  0
 21 14  2  0  0  0  0
 22  7  1  6  0  0  0
 23 12  1  0  0  0  0
 24 15  2  0  0  0  0
 25 13  2  0  0  0  0
 26 14  1  0  0  0  0
 27 15  1  0  0  0  0
 28 17  1  0  0  0  0
 28 22  1  0  0  0  0
 28 26  2  0  0  0  0
 29 22  1  0  0  0  0
 29 27  2  0  0  0  0
 30 23  2  0  0  0  0
 30 25  1  0  0  0  0
 31 24  1  0  0  0  0
 32 23  1  0  0  0  0
 32 24  1  0  0  0  0
 33 29  1  0  0  0  0
 33 31  2  0  0  0  0
 34 30  1  0  0  0  0
 34 31  1  0  0  0  0
 35 18  1  0  0  0  0
 36 19  1  0  0  0  0
 37 25  1  0  0  0  0
 38 26  1  0  0  0  0
 39 27  1  0  0  0  0
 40 32  2  0  0  0  0
 41 33  1  0  0  0  0
 42 34  2  0  0  0  0
 43 20  1  0  0  0  0
 43 21  1  0  0  0  0
 22 44  1  1  0  0  0
M  END


  Mrv1652305152104002D          

 44 48  0  0  1  0            999 V2000
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    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
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    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
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    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    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    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
   -1.4289    2.4750    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
   -0.7145    2.0625    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    2.0625    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    0.8250    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
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3789    0.4838    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
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
 16  2  1  0  0  0  0
 16  8  2  0  0  0  0
 16  9  1  0  0  0  0
 17  3  1  0  0  0  0
 17 10  2  0  0  0  0
 18  8  1  0  0  0  0
 18 11  2  0  0  0  0
 19 12  2  0  0  0  0
 19 13  1  0  0  0  0
 20  9  2  0  0  0  0
 20 11  1  0  0  0  0
 21 10  1  0  0  0  0
 21 14  2  0  0  0  0
 22  7  1  6  0  0  0
 23 12  1  0  0  0  0
 24 15  2  0  0  0  0
 25 13  2  0  0  0  0
 26 14  1  0  0  0  0
 27 15  1  0  0  0  0
 28 17  1  0  0  0  0
 28 22  1  0  0  0  0
 28 26  2  0  0  0  0
 29 22  1  0  0  0  0
 29 27  2  0  0  0  0
 30 23  2  0  0  0  0
 30 25  1  0  0  0  0
 31 24  1  0  0  0  0
 32 23  1  0  0  0  0
 32 24  1  0  0  0  0
 33 29  1  0  0  0  0
 33 31  2  0  0  0  0
 34 30  1  0  0  0  0
 34 31  1  0  0  0  0
 35 18  1  0  0  0  0
 36 19  1  0  0  0  0
 37 25  1  0  0  0  0
 38 26  1  0  0  0  0
 39 27  1  0  0  0  0
 40 32  2  0  0  0  0
 41 33  1  0  0  0  0
 42 34  2  0  0  0  0
 43 20  1  0  0  0  0
 43 21  1  0  0  0  0
 22 44  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0009503

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@](CCCCC)(C1=C(O)C=C(OC2=CC(C)=CC(O)=C2)C=C1C)C1=C(O)C=C2C(=O)C3=C(C(O)=CC(O)=C3)C(=O)C2=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C34H32O9/c1-4-5-6-7-22(28-17(3)10-21(14-26(28)38)43-20-9-16(2)8-18(35)11-20)29-27(39)15-24-31(33(29)41)34(42)30-23(32(24)40)12-19(36)13-25(30)37/h8-15,22,35-39,41H,4-7H2,1-3H3/t22-/m0/s1

> <INCHI_KEY>
PBHGSIRHKIBKSJ-QFIPXVFZSA-N

> <FORMULA>
C34H32O9

> <MOLECULAR_WEIGHT>
584.621

> <EXACT_MASS>
584.20463261

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
61.34758957228869

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,6,8-tetrahydroxy-2-[(1S)-1-[2-hydroxy-4-(3-hydroxy-5-methylphenoxy)-6-methylphenyl]hexyl]-9,10-dihydroanthracene-9,10-dione

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
9.08153188966667

> <ALOGPS_LOGS>
-5.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.074001793022943

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.864007891174619

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7013056191805105

> <JCHEM_POLAR_SURFACE_AREA>
164.74999999999997

> <JCHEM_REFRACTIVITY>
162.04940000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.38e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,6,8-tetrahydroxy-2-[(1S)-1-[2-hydroxy-4-(3-hydroxy-5-methylphenoxy)-6-methylphenyl]hexyl]anthracene-9,10-dione

> <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      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -8.002   6.160   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       0.707   0.903   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   44  H   UNK     0      -1.334   5.390   0.000  0.00  0.00           H+0
CONECT    1    4                                                            
CONECT    2   16                                                            
CONECT    3   17                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6   22                                                       
CONECT    8   16   18                                                       
CONECT    9   16   20                                                       
CONECT   10   17   21                                                       
CONECT   11   18   20                                                       
CONECT   12   19   23                                                       
CONECT   13   19   25                                                       
CONECT   14   21   26                                                       
CONECT   15   24   27                                                       
CONECT   16    2    8    9                                                  
CONECT   17    3   10   28                                                  
CONECT   18    8   11   35                                                  
CONECT   19   12   13   36                                                  
CONECT   20    9   11   43                                                  
CONECT   21   10   14   43                                                  
CONECT   22    7   28   29   44                                             
CONECT   23   12   30   32                                                  
CONECT   24   15   31   32                                                  
CONECT   25   13   30   37                                                  
CONECT   26   14   28   38                                                  
CONECT   27   15   29   39                                                  
CONECT   28   17   22   26                                                  
CONECT   29   22   27   33                                                  
CONECT   30   23   25   34                                                  
CONECT   31   24   33   34                                                  
CONECT   32   23   24   40                                                  
CONECT   33   29   31   41                                                  
CONECT   34   30   31   42                                                  
CONECT   35   18                                                            
CONECT   36   19                                                            
CONECT   37   25                                                            
CONECT   38   26                                                            
CONECT   39   27                                                            
CONECT   40   32                                                            
CONECT   41   33                                                            
CONECT   42   34                                                            
CONECT   43   20   21                                                       
CONECT   44   22                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

Synonyms

Not Available

Molecular Formula

C₃₄H₃₂O₉

Average Mass

584.621

Monoisotopic Mass

584.20463261

IUPAC Name

1,3,6,8-tetrahydroxy-2-[(1S)-1-[2-hydroxy-4-(3-hydroxy-5-methylphenoxy)-6-methylphenyl]hexyl]-9,10-dihydroanthracene-9,10-dione

Traditional Name

1,3,6,8-tetrahydroxy-2-[(1S)-1-[2-hydroxy-4-(3-hydroxy-5-methylphenoxy)-6-methylphenyl]hexyl]anthracene-9,10-dione

CAS Registry Number

Not Available

SMILES

[H][C@](CCCCC)(C1=C(O)C=C(OC2=CC(C)=CC(O)=C2)C=C1C)C1=C(O)C=C2C(=O)C3=C(C(O)=CC(O)=C3)C(=O)C2=C1O

InChI Identifier

InChI=1S/C34H32O9/c1-4-5-6-7-22(28-17(3)10-21(14-26(28)38)43-20-9-16(2)8-18(35)11-20)29-27(39)15-24-31(33(29)41)34(42)30-23(32(24)40)12-19(36)13-25(30)37/h8-15,22,35-39,41H,4-7H2,1-3H3/t22-/m0/s1

InChI Key

PBHGSIRHKIBKSJ-QFIPXVFZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxyanthraquinones. Hydroxyanthraquinones are compounds containing a hydroxyanthraquinone moiety, which consists of an anthracene bearing a quinone, and hydroxyl group.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Hydroxyanthraquinones

Alternative Parents

Substituents

Hydroxyanthraquinone
Diphenylether
Diaryl ether
Phenoxy compound
Aryl ketone
Phenol ether
M-cresol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Toluene
Phenol
Monocyclic benzene moiety
Vinylogous acid
Ketone
Polyol
Ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.0024 g/L	ALOGPS
logP	5.28	ALOGPS
logP	9.08	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	5.86	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	164.75 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	162.05 m³·mol⁻¹	ChemAxon
Polarizability	61.35 Å³	ChemAxon
Number of Rings	5	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_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
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-21	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 (eluted)	2025-10-23	14.5
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-23	35.2
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	720.5
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	1211.8
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	1267.5
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	287.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	4050.1
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (void)	2025-10-23	92.3
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	257.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	542.6
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	70.5
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	163.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	246.2
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (void)	2025-10-23	33.4
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	224.9
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	616.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	658.6
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	2400.2
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	1837.4

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	Aspergilol A_TMS_1	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O)=C2)C=C1O[Si](C)(C)C)C1=C(O)C=C2C(=O)C3=CC(O)=CC(O)=C3C(=O)C2=C1O	standard non polar	2025-10-23	1995.09
Gas Chromatography	Aspergilol A_TMS_2	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O[Si](C)(C)C)=C2)C=C1O)C1=C(O)C=C2C(=O)C3=CC(O)=CC(O)=C3C(=O)C2=C1O	standard non polar	2025-10-23	1901.54
Gas Chromatography	Aspergilol A_TMS_3	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O)=C2)C=C1O)C1=C(O[Si](C)(C)C)C=C2C(=O)C3=CC(O)=CC(O)=C3C(=O)C2=C1O	standard non polar	2025-10-23	2474.63
Gas Chromatography	Aspergilol A_TMS_4	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O)=C2)C=C1O)C1=C(O)C=C2C(=O)C3=CC(O)=CC(O[Si](C)(C)C)=C3C(=O)C2=C1O	standard non polar	2025-10-23	1034.85
Gas Chromatography	Aspergilol A_TMS_5	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O)=C2)C=C1O)C1=C(O)C=C2C(=O)C3=CC(O[Si](C)(C)C)=CC(O)=C3C(=O)C2=C1O	standard non polar	2025-10-23	2106.99
Gas Chromatography	Aspergilol A_TMS_6	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O)=C2)C=C1O)C1=C(O)C=C2C(=O)C3=CC(O)=CC(O)=C3C(=O)C2=C1O[Si](C)(C)C	standard non polar	2025-10-23	1426.24
Gas Chromatography	Aspergilol A_TMS_7	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C)C1=C(O)C=C2C(=O)C3=CC(O)=CC(O)=C3C(=O)C2=C1O	standard non polar	2025-10-23	1791.85
Gas Chromatography	Aspergilol A_TMS_8	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O)=C2)C=C1O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C=C2C(=O)C3=CC(O)=CC(O)=C3C(=O)C2=C1O	standard non polar	2025-10-23	2155.29
Gas Chromatography	Aspergilol A_TMS_9	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O)=C2)C=C1O[Si](C)(C)C)C1=C(O)C=C2C(=O)C3=CC(O)=CC(O)=C3C(=O)C2=C1O[Si](C)(C)C	standard non polar	2025-10-23	1186.86
Gas Chromatography	Aspergilol A_TMS_10	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O)=C2)C=C1O[Si](C)(C)C)C1=C(O)C=C2C(=O)C3=CC(O)=CC(O[Si](C)(C)C)=C3C(=O)C2=C1O	standard non polar	2025-10-23	2026.35
Gas Chromatography	Aspergilol A_TMS_11	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O)=C2)C=C1O[Si](C)(C)C)C1=C(O)C=C2C(=O)C3=CC(O[Si](C)(C)C)=CC(O)=C3C(=O)C2=C1O	standard non polar	2025-10-23	1918.08
Gas Chromatography	Aspergilol A_TMS_12	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O[Si](C)(C)C)=C2)C=C1O)C1=C(O[Si](C)(C)C)C=C2C(=O)C3=CC(O)=CC(O)=C3C(=O)C2=C1O	standard non polar	2025-10-23	518.853
Gas Chromatography	Aspergilol A_TMS_13	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O[Si](C)(C)C)=C2)C=C1O)C1=C(O)C=C2C(=O)C3=CC(O)=CC(O)=C3C(=O)C2=C1O[Si](C)(C)C	standard non polar	2025-10-23	1052.71
Gas Chromatography	Aspergilol A_TMS_14	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O[Si](C)(C)C)=C2)C=C1O)C1=C(O)C=C2C(=O)C3=CC(O)=CC(O[Si](C)(C)C)=C3C(=O)C2=C1O	standard non polar	2025-10-23	1864.35
Gas Chromatography	Aspergilol A_TMS_15	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O[Si](C)(C)C)=C2)C=C1O)C1=C(O)C=C2C(=O)C3=CC(O[Si](C)(C)C)=CC(O)=C3C(=O)C2=C1O	standard non polar	2025-10-23	2011.59
Gas Chromatography	Aspergilol A_TMS_16	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O)=C2)C=C1O)C1=C(O[Si](C)(C)C)C=C2C(=O)C3=CC(O)=CC(O)=C3C(=O)C2=C1O[Si](C)(C)C	standard non polar	2025-10-23	1934.13
Gas Chromatography	Aspergilol A_TMS_17	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O)=C2)C=C1O)C1=C(O[Si](C)(C)C)C=C2C(=O)C3=CC(O)=CC(O[Si](C)(C)C)=C3C(=O)C2=C1O	standard non polar	2025-10-23	-0.45644
Gas Chromatography	Aspergilol A_TMS_18	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O)=C2)C=C1O)C1=C(O[Si](C)(C)C)C=C2C(=O)C3=CC(O[Si](C)(C)C)=CC(O)=C3C(=O)C2=C1O	standard non polar	2025-10-23	3302.84
Gas Chromatography	Aspergilol A_TMS_19	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O)=C2)C=C1O)C1=C(O)C=C2C(=O)C3=CC(O)=CC(O[Si](C)(C)C)=C3C(=O)C2=C1O[Si](C)(C)C	standard non polar	2025-10-23	650.693
Gas Chromatography	Aspergilol A_TMS_20	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O)=C2)C=C1O)C1=C(O)C=C2C(=O)C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C(=O)C2=C1O	standard non polar	2025-10-23	794.544
Gas Chromatography	Aspergilol A_TMS_21	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O)=C2)C=C1O)C1=C(O)C=C2C(=O)C3=CC(O[Si](C)(C)C)=CC(O)=C3C(=O)C2=C1O[Si](C)(C)C	standard non polar	2025-10-23	1068.42
Gas Chromatography	Aspergilol A_TMS_22	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C=C2C(=O)C3=CC(O)=CC(O)=C3C(=O)C2=C1O	standard non polar	2025-10-23	2104.75
Gas Chromatography	Aspergilol A_TMS_23	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C)C1=C(O)C=C2C(=O)C3=CC(O)=CC(O)=C3C(=O)C2=C1O[Si](C)(C)C	standard non polar	2025-10-23	2442.65
Gas Chromatography	Aspergilol A_TMS_24	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C)C1=C(O)C=C2C(=O)C3=CC(O)=CC(O[Si](C)(C)C)=C3C(=O)C2=C1O	standard non polar	2025-10-23	1066.7
Gas Chromatography	Aspergilol A_TMS_25	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C)C1=C(O)C=C2C(=O)C3=CC(O[Si](C)(C)C)=CC(O)=C3C(=O)C2=C1O	standard non polar	2025-10-23	2360.01
Gas Chromatography	Aspergilol A_TMS_26	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O)=C2)C=C1O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C=C2C(=O)C3=CC(O)=CC(O)=C3C(=O)C2=C1O[Si](C)(C)C	standard non polar	2025-10-23	1033.82
Gas Chromatography	Aspergilol A_TMS_27	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O)=C2)C=C1O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C=C2C(=O)C3=CC(O)=CC(O[Si](C)(C)C)=C3C(=O)C2=C1O	standard non polar	2025-10-23	1591.61
Gas Chromatography	Aspergilol A_TMS_28	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O)=C2)C=C1O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C=C2C(=O)C3=CC(O[Si](C)(C)C)=CC(O)=C3C(=O)C2=C1O	standard non polar	2025-10-23	1499.99
Gas Chromatography	Aspergilol A_TMS_29	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O)=C2)C=C1O[Si](C)(C)C)C1=C(O)C=C2C(=O)C3=CC(O)=CC(O[Si](C)(C)C)=C3C(=O)C2=C1O[Si](C)(C)C	standard non polar	2025-10-23	1487.48
Gas Chromatography	Aspergilol A_TMS_30	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O)=C2)C=C1O[Si](C)(C)C)C1=C(O)C=C2C(=O)C3=CC(O[Si](C)(C)C)=CC(O)=C3C(=O)C2=C1O[Si](C)(C)C	standard non polar	2025-10-23	1733.2
Gas Chromatography	Aspergilol A_TMS_31	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O)=C2)C=C1O[Si](C)(C)C)C1=C(O)C=C2C(=O)C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C(=O)C2=C1O	standard non polar	2025-10-23	2267.39
Gas Chromatography	Aspergilol A_TMS_32	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O[Si](C)(C)C)=C2)C=C1O)C1=C(O[Si](C)(C)C)C=C2C(=O)C3=CC(O)=CC(O)=C3C(=O)C2=C1O[Si](C)(C)C	standard non polar	2025-10-23	60.4813
Gas Chromatography	Aspergilol A_TMS_33	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O[Si](C)(C)C)=C2)C=C1O)C1=C(O[Si](C)(C)C)C=C2C(=O)C3=CC(O)=CC(O[Si](C)(C)C)=C3C(=O)C2=C1O	standard non polar	2025-10-23	1099.45
Gas Chromatography	Aspergilol A_TMS_34	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O[Si](C)(C)C)=C2)C=C1O)C1=C(O[Si](C)(C)C)C=C2C(=O)C3=CC(O[Si](C)(C)C)=CC(O)=C3C(=O)C2=C1O	standard non polar	2025-10-23	256.096
Gas Chromatography	Aspergilol A_TMS_35	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O[Si](C)(C)C)=C2)C=C1O)C1=C(O)C=C2C(=O)C3=CC(O)=CC(O[Si](C)(C)C)=C3C(=O)C2=C1O[Si](C)(C)C	standard non polar	2025-10-23	2476.85
Gas Chromatography	Aspergilol A_TMS_36	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O[Si](C)(C)C)=C2)C=C1O)C1=C(O)C=C2C(=O)C3=CC(O[Si](C)(C)C)=CC(O)=C3C(=O)C2=C1O[Si](C)(C)C	standard non polar	2025-10-23	1904.14
Gas Chromatography	Aspergilol A_TMS_37	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O[Si](C)(C)C)=C2)C=C1O)C1=C(O)C=C2C(=O)C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C(=O)C2=C1O	standard non polar	2025-10-23	2273.92
Gas Chromatography	Aspergilol A_TMS_38	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O)=C2)C=C1O)C1=C(O[Si](C)(C)C)C=C2C(=O)C3=CC(O)=CC(O[Si](C)(C)C)=C3C(=O)C2=C1O[Si](C)(C)C	standard non polar	2025-10-23	2256.77
Gas Chromatography	Aspergilol A_TMS_39	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O)=C2)C=C1O)C1=C(O[Si](C)(C)C)C=C2C(=O)C3=CC(O[Si](C)(C)C)=CC(O)=C3C(=O)C2=C1O[Si](C)(C)C	standard non polar	2025-10-23	268.341
Gas Chromatography	Aspergilol A_TMS_40	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O)=C2)C=C1O)C1=C(O[Si](C)(C)C)C=C2C(=O)C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C(=O)C2=C1O	standard non polar	2025-10-23	2022.79
Gas Chromatography	Aspergilol A_TMS_41	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O)=C2)C=C1O)C1=C(O)C=C2C(=O)C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C(=O)C2=C1O[Si](C)(C)C	standard non polar	2025-10-23	1570.02
Gas Chromatography	Aspergilol A_TMS_42	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C=C2C(=O)C3=CC(O)=CC(O)=C3C(=O)C2=C1O[Si](C)(C)C	standard non polar	2025-10-23	2025.04
Gas Chromatography	Aspergilol A_TMS_43	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C=C2C(=O)C3=CC(O)=CC(O[Si](C)(C)C)=C3C(=O)C2=C1O	standard non polar	2025-10-23	1574.96
Gas Chromatography	Aspergilol A_TMS_44	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C=C2C(=O)C3=CC(O[Si](C)(C)C)=CC(O)=C3C(=O)C2=C1O	standard non polar	2025-10-23	2397.75
Gas Chromatography	Aspergilol A_TMS_45	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C)C1=C(O)C=C2C(=O)C3=CC(O)=CC(O[Si](C)(C)C)=C3C(=O)C2=C1O[Si](C)(C)C	standard non polar	2025-10-23	2286.4
Gas Chromatography	Aspergilol A_TMS_46	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C)C1=C(O)C=C2C(=O)C3=CC(O[Si](C)(C)C)=CC(O)=C3C(=O)C2=C1O[Si](C)(C)C	standard non polar	2025-10-23	290.351
Gas Chromatography	Aspergilol A_TMS_47	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C)C1=C(O)C=C2C(=O)C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C(=O)C2=C1O	standard non polar	2025-10-23	894.093
Gas Chromatography	Aspergilol A_TMS_48	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O)=C2)C=C1O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C=C2C(=O)C3=CC(O)=CC(O[Si](C)(C)C)=C3C(=O)C2=C1O[Si](C)(C)C	standard non polar	2025-10-23	2154.59
Gas Chromatography	Aspergilol A_TMS_49	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O)=C2)C=C1O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C=C2C(=O)C3=CC(O[Si](C)(C)C)=CC(O)=C3C(=O)C2=C1O[Si](C)(C)C	standard non polar	2025-10-23	2032.56
Gas Chromatography	Aspergilol A_TMS_50	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O)=C2)C=C1O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C=C2C(=O)C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C(=O)C2=C1O	standard non polar	2025-10-23	2220.32
Gas Chromatography	Aspergilol A_TMS_51	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O)=C2)C=C1O[Si](C)(C)C)C1=C(O)C=C2C(=O)C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C(=O)C2=C1O[Si](C)(C)C	standard non polar	2025-10-23	1894.43
Gas Chromatography	Aspergilol A_TMS_52	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O[Si](C)(C)C)=C2)C=C1O)C1=C(O[Si](C)(C)C)C=C2C(=O)C3=CC(O)=CC(O[Si](C)(C)C)=C3C(=O)C2=C1O[Si](C)(C)C	standard non polar	2025-10-23	2102.5
Gas Chromatography	Aspergilol A_TMS_53	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O[Si](C)(C)C)=C2)C=C1O)C1=C(O[Si](C)(C)C)C=C2C(=O)C3=CC(O[Si](C)(C)C)=CC(O)=C3C(=O)C2=C1O[Si](C)(C)C	standard non polar	2025-10-23	51.4463
Gas Chromatography	Aspergilol A_TMS_54	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O[Si](C)(C)C)=C2)C=C1O)C1=C(O[Si](C)(C)C)C=C2C(=O)C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C(=O)C2=C1O	standard non polar	2025-10-23	2824.4
Gas Chromatography	Aspergilol A_TMS_55	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O[Si](C)(C)C)=C2)C=C1O)C1=C(O)C=C2C(=O)C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C(=O)C2=C1O[Si](C)(C)C	standard non polar	2025-10-23	2432.37
Gas Chromatography	Aspergilol A_TMS_56	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O)=C2)C=C1O)C1=C(O[Si](C)(C)C)C=C2C(=O)C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C(=O)C2=C1O[Si](C)(C)C	standard non polar	2025-10-23	2144.78
Gas Chromatography	Aspergilol A_TMS_1	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O)=C2)C=C1O[Si](C)(C)C)C1=C(O)C=C2C(=O)C3=CC(O)=CC(O)=C3C(=O)C2=C1O	standard polar	2025-10-23	3402.0
Gas Chromatography	Aspergilol A_TMS_2	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O[Si](C)(C)C)=C2)C=C1O)C1=C(O)C=C2C(=O)C3=CC(O)=CC(O)=C3C(=O)C2=C1O	standard polar	2025-10-23	1111.67
Gas Chromatography	Aspergilol A_TMS_3	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O)=C2)C=C1O)C1=C(O[Si](C)(C)C)C=C2C(=O)C3=CC(O)=CC(O)=C3C(=O)C2=C1O	standard polar	2025-10-23	1990.49
Gas Chromatography	Aspergilol A_TMS_4	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O)=C2)C=C1O)C1=C(O)C=C2C(=O)C3=CC(O)=CC(O[Si](C)(C)C)=C3C(=O)C2=C1O	standard polar	2025-10-23	1866.53
Gas Chromatography	Aspergilol A_TMS_5	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O)=C2)C=C1O)C1=C(O)C=C2C(=O)C3=CC(O[Si](C)(C)C)=CC(O)=C3C(=O)C2=C1O	standard polar	2025-10-23	2329.67
Gas Chromatography	Aspergilol A_TMS_6	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O)=C2)C=C1O)C1=C(O)C=C2C(=O)C3=CC(O)=CC(O)=C3C(=O)C2=C1O[Si](C)(C)C	standard polar	2025-10-23	903.113
Gas Chromatography	Aspergilol A_TMS_7	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C)C1=C(O)C=C2C(=O)C3=CC(O)=CC(O)=C3C(=O)C2=C1O	standard polar	2025-10-23	1401.22
Gas Chromatography	Aspergilol A_TMS_8	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O)=C2)C=C1O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C=C2C(=O)C3=CC(O)=CC(O)=C3C(=O)C2=C1O	standard polar	2025-10-23	-1111.94
Gas Chromatography	Aspergilol A_TMS_9	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O)=C2)C=C1O[Si](C)(C)C)C1=C(O)C=C2C(=O)C3=CC(O)=CC(O)=C3C(=O)C2=C1O[Si](C)(C)C	standard polar	2025-10-23	2045.41
Gas Chromatography	Aspergilol A_TMS_10	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O)=C2)C=C1O[Si](C)(C)C)C1=C(O)C=C2C(=O)C3=CC(O)=CC(O[Si](C)(C)C)=C3C(=O)C2=C1O	standard polar	2025-10-23	2182.87
Gas Chromatography	Aspergilol A_TMS_11	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O)=C2)C=C1O[Si](C)(C)C)C1=C(O)C=C2C(=O)C3=CC(O[Si](C)(C)C)=CC(O)=C3C(=O)C2=C1O	standard polar	2025-10-23	2283.49
Gas Chromatography	Aspergilol A_TMS_12	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O[Si](C)(C)C)=C2)C=C1O)C1=C(O[Si](C)(C)C)C=C2C(=O)C3=CC(O)=CC(O)=C3C(=O)C2=C1O	standard polar	2025-10-23	1835.22
Gas Chromatography	Aspergilol A_TMS_13	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O[Si](C)(C)C)=C2)C=C1O)C1=C(O)C=C2C(=O)C3=CC(O)=CC(O)=C3C(=O)C2=C1O[Si](C)(C)C	standard polar	2025-10-23	578.435
Gas Chromatography	Aspergilol A_TMS_14	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O[Si](C)(C)C)=C2)C=C1O)C1=C(O)C=C2C(=O)C3=CC(O)=CC(O[Si](C)(C)C)=C3C(=O)C2=C1O	standard polar	2025-10-23	1764.06
Gas Chromatography	Aspergilol A_TMS_15	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O[Si](C)(C)C)=C2)C=C1O)C1=C(O)C=C2C(=O)C3=CC(O[Si](C)(C)C)=CC(O)=C3C(=O)C2=C1O	standard polar	2025-10-23	920.728
Gas Chromatography	Aspergilol A_TMS_16	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O)=C2)C=C1O)C1=C(O[Si](C)(C)C)C=C2C(=O)C3=CC(O)=CC(O)=C3C(=O)C2=C1O[Si](C)(C)C	standard polar	2025-10-23	2369.7
Gas Chromatography	Aspergilol A_TMS_17	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O)=C2)C=C1O)C1=C(O[Si](C)(C)C)C=C2C(=O)C3=CC(O)=CC(O[Si](C)(C)C)=C3C(=O)C2=C1O	standard polar	2025-10-23	1423.36
Gas Chromatography	Aspergilol A_TMS_18	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O)=C2)C=C1O)C1=C(O[Si](C)(C)C)C=C2C(=O)C3=CC(O[Si](C)(C)C)=CC(O)=C3C(=O)C2=C1O	standard polar	2025-10-23	1879.43
Gas Chromatography	Aspergilol A_TMS_19	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O)=C2)C=C1O)C1=C(O)C=C2C(=O)C3=CC(O)=CC(O[Si](C)(C)C)=C3C(=O)C2=C1O[Si](C)(C)C	standard polar	2025-10-23	1300.61
Gas Chromatography	Aspergilol A_TMS_20	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O)=C2)C=C1O)C1=C(O)C=C2C(=O)C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C(=O)C2=C1O	standard polar	2025-10-23	2031.8
Gas Chromatography	Aspergilol A_TMS_21	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O)=C2)C=C1O)C1=C(O)C=C2C(=O)C3=CC(O[Si](C)(C)C)=CC(O)=C3C(=O)C2=C1O[Si](C)(C)C	standard polar	2025-10-23	2856.54
Gas Chromatography	Aspergilol A_TMS_22	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C=C2C(=O)C3=CC(O)=CC(O)=C3C(=O)C2=C1O	standard polar	2025-10-23	4049.33
Gas Chromatography	Aspergilol A_TMS_23	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C)C1=C(O)C=C2C(=O)C3=CC(O)=CC(O)=C3C(=O)C2=C1O[Si](C)(C)C	standard polar	2025-10-23	1886.8
Gas Chromatography	Aspergilol A_TMS_24	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C)C1=C(O)C=C2C(=O)C3=CC(O)=CC(O[Si](C)(C)C)=C3C(=O)C2=C1O	standard polar	2025-10-23	2901.49
Gas Chromatography	Aspergilol A_TMS_25	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C)C1=C(O)C=C2C(=O)C3=CC(O[Si](C)(C)C)=CC(O)=C3C(=O)C2=C1O	standard polar	2025-10-23	452.956
Gas Chromatography	Aspergilol A_TMS_26	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O)=C2)C=C1O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C=C2C(=O)C3=CC(O)=CC(O)=C3C(=O)C2=C1O[Si](C)(C)C	standard polar	2025-10-23	616.645
Gas Chromatography	Aspergilol A_TMS_27	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O)=C2)C=C1O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C=C2C(=O)C3=CC(O)=CC(O[Si](C)(C)C)=C3C(=O)C2=C1O	standard polar	2025-10-23	2671.23
Gas Chromatography	Aspergilol A_TMS_28	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O)=C2)C=C1O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C=C2C(=O)C3=CC(O[Si](C)(C)C)=CC(O)=C3C(=O)C2=C1O	standard polar	2025-10-23	2759.86
Gas Chromatography	Aspergilol A_TMS_29	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O)=C2)C=C1O[Si](C)(C)C)C1=C(O)C=C2C(=O)C3=CC(O)=CC(O[Si](C)(C)C)=C3C(=O)C2=C1O[Si](C)(C)C	standard polar	2025-10-23	1467.59
Gas Chromatography	Aspergilol A_TMS_30	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O)=C2)C=C1O[Si](C)(C)C)C1=C(O)C=C2C(=O)C3=CC(O[Si](C)(C)C)=CC(O)=C3C(=O)C2=C1O[Si](C)(C)C	standard polar	2025-10-23	3176.91
Gas Chromatography	Aspergilol A_TMS_31	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O)=C2)C=C1O[Si](C)(C)C)C1=C(O)C=C2C(=O)C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C(=O)C2=C1O	standard polar	2025-10-23	3504.16
Gas Chromatography	Aspergilol A_TMS_32	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O[Si](C)(C)C)=C2)C=C1O)C1=C(O[Si](C)(C)C)C=C2C(=O)C3=CC(O)=CC(O)=C3C(=O)C2=C1O[Si](C)(C)C	standard polar	2025-10-23	1999.98
Gas Chromatography	Aspergilol A_TMS_33	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O[Si](C)(C)C)=C2)C=C1O)C1=C(O[Si](C)(C)C)C=C2C(=O)C3=CC(O)=CC(O[Si](C)(C)C)=C3C(=O)C2=C1O	standard polar	2025-10-23	1150.38
Gas Chromatography	Aspergilol A_TMS_34	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O[Si](C)(C)C)=C2)C=C1O)C1=C(O[Si](C)(C)C)C=C2C(=O)C3=CC(O[Si](C)(C)C)=CC(O)=C3C(=O)C2=C1O	standard polar	2025-10-23	1995.79
Gas Chromatography	Aspergilol A_TMS_35	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O[Si](C)(C)C)=C2)C=C1O)C1=C(O)C=C2C(=O)C3=CC(O)=CC(O[Si](C)(C)C)=C3C(=O)C2=C1O[Si](C)(C)C	standard polar	2025-10-23	2228.44
Gas Chromatography	Aspergilol A_TMS_36	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O[Si](C)(C)C)=C2)C=C1O)C1=C(O)C=C2C(=O)C3=CC(O[Si](C)(C)C)=CC(O)=C3C(=O)C2=C1O[Si](C)(C)C	standard polar	2025-10-23	2519.97
Gas Chromatography	Aspergilol A_TMS_37	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O[Si](C)(C)C)=C2)C=C1O)C1=C(O)C=C2C(=O)C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C(=O)C2=C1O	standard polar	2025-10-23	2996.12
Gas Chromatography	Aspergilol A_TMS_38	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O)=C2)C=C1O)C1=C(O[Si](C)(C)C)C=C2C(=O)C3=CC(O)=CC(O[Si](C)(C)C)=C3C(=O)C2=C1O[Si](C)(C)C	standard polar	2025-10-23	1605.88
Gas Chromatography	Aspergilol A_TMS_39	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O)=C2)C=C1O)C1=C(O[Si](C)(C)C)C=C2C(=O)C3=CC(O[Si](C)(C)C)=CC(O)=C3C(=O)C2=C1O[Si](C)(C)C	standard polar	2025-10-23	1755.12
Gas Chromatography	Aspergilol A_TMS_40	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O)=C2)C=C1O)C1=C(O[Si](C)(C)C)C=C2C(=O)C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C(=O)C2=C1O	standard polar	2025-10-23	846.349
Gas Chromatography	Aspergilol A_TMS_41	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O)=C2)C=C1O)C1=C(O)C=C2C(=O)C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C(=O)C2=C1O[Si](C)(C)C	standard polar	2025-10-23	1811.6
Gas Chromatography	Aspergilol A_TMS_42	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C=C2C(=O)C3=CC(O)=CC(O)=C3C(=O)C2=C1O[Si](C)(C)C	standard polar	2025-10-23	3223.12
Gas Chromatography	Aspergilol A_TMS_43	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C=C2C(=O)C3=CC(O)=CC(O[Si](C)(C)C)=C3C(=O)C2=C1O	standard polar	2025-10-23	1813.44
Gas Chromatography	Aspergilol A_TMS_44	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C=C2C(=O)C3=CC(O[Si](C)(C)C)=CC(O)=C3C(=O)C2=C1O	standard polar	2025-10-23	1396.41
Gas Chromatography	Aspergilol A_TMS_45	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C)C1=C(O)C=C2C(=O)C3=CC(O)=CC(O[Si](C)(C)C)=C3C(=O)C2=C1O[Si](C)(C)C	standard polar	2025-10-23	1356.04
Gas Chromatography	Aspergilol A_TMS_46	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C)C1=C(O)C=C2C(=O)C3=CC(O[Si](C)(C)C)=CC(O)=C3C(=O)C2=C1O[Si](C)(C)C	standard polar	2025-10-23	2310.04
Gas Chromatography	Aspergilol A_TMS_47	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C)C1=C(O)C=C2C(=O)C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C(=O)C2=C1O	standard polar	2025-10-23	3967.35
Gas Chromatography	Aspergilol A_TMS_48	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O)=C2)C=C1O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C=C2C(=O)C3=CC(O)=CC(O[Si](C)(C)C)=C3C(=O)C2=C1O[Si](C)(C)C	standard polar	2025-10-23	389.518
Gas Chromatography	Aspergilol A_TMS_49	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O)=C2)C=C1O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C=C2C(=O)C3=CC(O[Si](C)(C)C)=CC(O)=C3C(=O)C2=C1O[Si](C)(C)C	standard polar	2025-10-23	3281.52
Gas Chromatography	Aspergilol A_TMS_50	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O)=C2)C=C1O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C=C2C(=O)C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C(=O)C2=C1O	standard polar	2025-10-23	1090.5
Gas Chromatography	Aspergilol A_TMS_51	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O)=C2)C=C1O[Si](C)(C)C)C1=C(O)C=C2C(=O)C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C(=O)C2=C1O[Si](C)(C)C	standard polar	2025-10-23	4637.12
Gas Chromatography	Aspergilol A_TMS_52	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O[Si](C)(C)C)=C2)C=C1O)C1=C(O[Si](C)(C)C)C=C2C(=O)C3=CC(O)=CC(O[Si](C)(C)C)=C3C(=O)C2=C1O[Si](C)(C)C	standard polar	2025-10-23	2195.58
Gas Chromatography	Aspergilol A_TMS_53	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O[Si](C)(C)C)=C2)C=C1O)C1=C(O[Si](C)(C)C)C=C2C(=O)C3=CC(O[Si](C)(C)C)=CC(O)=C3C(=O)C2=C1O[Si](C)(C)C	standard polar	2025-10-23	857.801
Gas Chromatography	Aspergilol A_TMS_54	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O[Si](C)(C)C)=C2)C=C1O)C1=C(O[Si](C)(C)C)C=C2C(=O)C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C(=O)C2=C1O	standard polar	2025-10-23	2852.22
Gas Chromatography	Aspergilol A_TMS_55	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O[Si](C)(C)C)=C2)C=C1O)C1=C(O)C=C2C(=O)C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C(=O)C2=C1O[Si](C)(C)C	standard polar	2025-10-23	2968.97
Gas Chromatography	Aspergilol A_TMS_56	CCCCC[C@@H](C1=C(C)C=C(OC2=CC(C)=CC(O)=C2)C=C1O)C1=C(O[Si](C)(C)C)C=C2C(=O)C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C(=O)C2=C1O[Si](C)(C)C	standard polar	2025-10-23	1606.84

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

58196427

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

132915662

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 Aspergilol A (MMDBc0009503)

MOL for #<Metabolite:0x00007f9ab6423e18>

3D MOL for #<Metabolite:0x00007f9ab6423e18>

3D SDF for #<Metabolite:0x00007f9ab6423e18>

3D-SDF for #<Metabolite:0x00007f9ab6423e18>

PDB for #<Metabolite:0x00007f9ab6423e18>

3D PDB for #<Metabolite:0x00007f9ab6423e18>

SMILES for #<Metabolite:0x00007f9ab6423e18>

INCHI for #<Metabolite:0x00007f9ab6423e18>

Structure for #<Metabolite:0x00007f9ab6423e18>

3D Structure for #<Metabolite:0x00007f9ab6423e18>