MiMeDB: Showing metabocard for Terrequinone A (MMDBc0005918)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-14 23:20:51 UTC

Update Date

2022-08-31 06:24:38 UTC

Metabolite ID

MMDBc0005918

Metabolite Identification

Common Name

Terrequinone A

Description

Terrequinone A belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. Based on a literature review a significant number of articles have been published on Terrequinone A.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152101202D          

 37 41  0  0  0  0            999 V2000
   -1.4087    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989   -2.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8370   -3.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9962    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0946   -2.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0946   -3.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3801   -2.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3801   -3.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5399   -1.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329   -1.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -2.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0919   -2.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6657   -2.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -1.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190   -2.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6657   -3.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739   -1.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -0.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -0.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190   -3.6179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428   -0.3707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851   -1.0568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  2  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 16 15  1  0  0  0  0
 18  2  1  0  0  0  0
 18  3  1  0  0  0  0
 18 15  2  0  0  0  0
 19 11  2  0  0  0  0
 20 12  2  0  0  0  0
 21 16  1  0  0  0  0
 22 17  2  0  0  0  0
 22 19  1  0  0  0  0
 23 13  2  0  0  0  0
 23 19  1  0  0  0  0
 24 14  2  0  0  0  0
 24 20  1  0  0  0  0
 25 21  2  0  0  0  0
 25 22  1  0  0  0  0
 26 20  1  0  0  0  0
 27 26  1  0  0  0  0
 28 21  1  0  0  0  0
 28 27  2  0  0  0  0
 29 25  1  0  0  0  0
 30 27  1  0  0  0  0
 30 29  1  0  0  0  0
 31 26  2  0  0  0  0
 32  4  1  0  0  0  0
 32  5  1  0  0  0  0
 32  6  1  0  0  0  0
 32 31  1  0  0  0  0
 33 17  1  0  0  0  0
 33 23  1  0  0  0  0
 34 24  1  0  0  0  0
 34 31  1  0  0  0  0
 35 28  1  0  0  0  0
 36 29  2  0  0  0  0
 37 30  2  0  0  0  0
M  END


  Mrv1652305152101202D          

 37 41  0  0  0  0            999 V2000
   -1.4087    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989   -2.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8370   -3.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9962    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0946   -2.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0946   -3.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3801   -2.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3801   -3.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5399   -1.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329   -1.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -2.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0919   -2.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6657   -2.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -1.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190   -2.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6657   -3.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739   -1.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -0.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -0.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190   -3.6179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428   -0.3707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851   -1.0568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  2  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 16 15  1  0  0  0  0
 18  2  1  0  0  0  0
 18  3  1  0  0  0  0
 18 15  2  0  0  0  0
 19 11  2  0  0  0  0
 20 12  2  0  0  0  0
 21 16  1  0  0  0  0
 22 17  2  0  0  0  0
 22 19  1  0  0  0  0
 23 13  2  0  0  0  0
 23 19  1  0  0  0  0
 24 14  2  0  0  0  0
 24 20  1  0  0  0  0
 25 21  2  0  0  0  0
 25 22  1  0  0  0  0
 26 20  1  0  0  0  0
 27 26  1  0  0  0  0
 28 21  1  0  0  0  0
 28 27  2  0  0  0  0
 29 25  1  0  0  0  0
 30 27  1  0  0  0  0
 30 29  1  0  0  0  0
 31 26  2  0  0  0  0
 32  4  1  0  0  0  0
 32  5  1  0  0  0  0
 32  6  1  0  0  0  0
 32 31  1  0  0  0  0
 33 17  1  0  0  0  0
 33 23  1  0  0  0  0
 34 24  1  0  0  0  0
 34 31  1  0  0  0  0
 35 28  1  0  0  0  0
 36 29  2  0  0  0  0
 37 30  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0005918

> <DATABASE_NAME>
MIME

> <SMILES>
CC(C)=CCC1=C(C2=CNC3=CC=CC=C23)C(=O)C(=O)C(C2=C(NC3=CC=CC=C23)C(C)(C)C=C)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C32H30N2O3/c1-6-32(4,5)31-26(20-12-8-10-14-24(20)34-31)27-28(35)21(16-15-18(2)3)25(29(36)30(27)37)22-17-33-23-13-9-7-11-19(22)23/h6-15,17,33-35H,1,16H2,2-5H3

> <INCHI_KEY>
NBSHFMWBYVHWNG-UHFFFAOYSA-N

> <FORMULA>
C32H30N2O3

> <MOLECULAR_WEIGHT>
490.603

> <EXACT_MASS>
490.225642834

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
55.047920564816636

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxy-6-(1H-indol-3-yl)-5-(3-methylbut-2-en-1-yl)-3-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]cyclohexa-3,5-diene-1,2-dione

> <ALOGPS_LOGP>
5.53

> <JCHEM_LOGP>
7.255489879

> <ALOGPS_LOGS>
-6.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.997345112771601

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.248215785732028

> <JCHEM_PKA_STRONGEST_BASIC>
-7.064230414795245

> <JCHEM_POLAR_SURFACE_AREA>
85.94999999999999

> <JCHEM_REFRACTIVITY>
150.82059999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.06e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-6-(1H-indol-3-yl)-5-(3-methylbut-2-en-1-yl)-3-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]cyclohexa-3,5-diene-1,2-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      -2.630   4.177   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.278  -4.125   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.296  -5.910   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.320   1.303   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.320   4.383   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.860   2.843   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.910  -4.737   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.910  -6.277   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.576  -3.967   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.576  -7.047   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.741  -3.301   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.235  -3.621   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.127  -5.507   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.772  -4.445   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.243  -4.737   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.204  -2.477   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.222  -4.262   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.243  -6.277   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.698  -2.797   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.650   0.132   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.680  -1.012   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.333  -1.652   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.143  -0.188   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.320   2.843   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0       0.222  -6.753   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0       2.126   4.089   0.000  0.00  0.00           N+0
HETATM   35  O   UNK     0       4.187  -0.692   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -1.839  -1.973   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -0.887   0.957   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2   18                                                            
CONECT    3   18                                                            
CONECT    4   32                                                            
CONECT    5   32                                                            
CONECT    6    1   32                                                       
CONECT    7    9   11                                                       
CONECT    8   10   12                                                       
CONECT    9    7   13                                                       
CONECT   10    8   14                                                       
CONECT   11    7   19                                                       
CONECT   12    8   20                                                       
CONECT   13    9   23                                                       
CONECT   14   10   24                                                       
CONECT   15   16   18                                                       
CONECT   16   15   21                                                       
CONECT   17   22   33                                                       
CONECT   18    2    3   15                                                  
CONECT   19   11   22   23                                                  
CONECT   20   12   24   26                                                  
CONECT   21   16   25   28                                                  
CONECT   22   17   19   25                                                  
CONECT   23   13   19   33                                                  
CONECT   24   14   20   34                                                  
CONECT   25   21   22   29                                                  
CONECT   26   20   27   31                                                  
CONECT   27   26   28   30                                                  
CONECT   28   21   27   35                                                  
CONECT   29   25   30   36                                                  
CONECT   30   27   29   37                                                  
CONECT   31   26   32   34                                                  
CONECT   32    4    5    6   31                                             
CONECT   33   17   23                                                       
CONECT   34   24   31                                                       
CONECT   35   28                                                            
CONECT   36   29                                                            
CONECT   37   30                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   82    0
END

Synonyms

Not Available

Molecular Formula

C₃₂H₃₀N₂O₃

Average Mass

490.603

Monoisotopic Mass

490.225642834

IUPAC Name

4-hydroxy-6-(1H-indol-3-yl)-5-(3-methylbut-2-en-1-yl)-3-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]cyclohexa-3,5-diene-1,2-dione

Traditional Name

4-hydroxy-6-(1H-indol-3-yl)-5-(3-methylbut-2-en-1-yl)-3-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]cyclohexa-3,5-diene-1,2-dione

CAS Registry Number

Not Available

SMILES

CC(C)=CCC1=C(C2=CNC3=CC=CC=C23)C(=O)C(=O)C(C2=C(NC3=CC=CC=C23)C(C)(C)C=C)=C1O

InChI Identifier

InChI=1S/C32H30N2O3/c1-6-32(4,5)31-26(20-12-8-10-14-24(20)34-31)27-28(35)21(16-15-18(2)3)25(29(36)30(27)37)22-17-33-23-13-9-7-11-19(22)23/h6-15,17,33-35H,1,16H2,2-5H3

InChI Key

NBSHFMWBYVHWNG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Aromatic monoterpenoids

Alternative Parents

Substituents

Aromatic monoterpenoid
Indole
Indole or derivatives
O-benzoquinone
Quinone
Benzenoid
Substituted pyrrole
Vinylogous acid
Heteroaromatic compound
Pyrrole
Cyclic ketone
Ketone
Azacycle
Organoheterocyclic compound
Enol
Hydrocarbon derivative
Organonitrogen compound
Organic oxide
Organic oxygen compound
Organooxygen compound
Carbonyl group
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.00031 g/L	ALOGPS
logP	5.53	ALOGPS
logP	7.26	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	5.25	ChemAxon
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	85.95 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	150.82 m³·mol⁻¹	ChemAxon
Polarizability	55.05 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	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_3_1) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-10	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	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	2	Human feces	Metabolic reconstruction

Exposure Sources

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

C00026700

Chemspider ID

9492791

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11317825

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 Terrequinone A (MMDBc0005918)

MOL for #<Metabolite:0x00007fdb4c0f1408>

3D MOL for #<Metabolite:0x00007fdb4c0f1408>

3D SDF for #<Metabolite:0x00007fdb4c0f1408>

3D-SDF for #<Metabolite:0x00007fdb4c0f1408>

PDB for #<Metabolite:0x00007fdb4c0f1408>

3D PDB for #<Metabolite:0x00007fdb4c0f1408>

SMILES for #<Metabolite:0x00007fdb4c0f1408>

INCHI for #<Metabolite:0x00007fdb4c0f1408>

Structure for #<Metabolite:0x00007fdb4c0f1408>

3D Structure for #<Metabolite:0x00007fdb4c0f1408>