MiMeDB: Showing metabocard for Cochliodinol (MMDBc0012649)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 04:08:29 UTC

Update Date

2022-08-31 06:34:50 UTC

Metabolite ID

MMDBc0012649

Metabolite Identification

Common Name

Cochliodinol

Description

Cochliodinol belongs to the class of organic compounds known as indoles. Indoles are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole. Cochliodinol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004191515312D          

 38 42  0  0  0  0            999 V2000
   10.0965   -0.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3820   -0.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3820    0.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6675    1.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9531    0.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9531   -0.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2386   -0.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5241   -0.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7395   -0.3875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2546    0.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7395    0.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4846    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6776    1.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1256    1.2905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4227    2.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157    2.8597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9747    3.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7817    3.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3337    3.7429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0366    2.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8436    2.1736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7198    4.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9351    4.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9351    5.1659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7198    5.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0553    6.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8758    6.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3607    5.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1812    5.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5168    6.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3372    6.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    7.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8222    5.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0252    4.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2047    4.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5241    0.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2386    1.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6675   -0.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  2  0  0  0  0
 22 35  1  0  0  0  0
 25 35  1  0  0  0  0
 11 36  1  0  0  0  0
  8 36  1  0  0  0  0
 36 37  2  0  0  0  0
  5 37  1  0  0  0  0
  2 38  1  0  0  0  0
M  END


  Mrv1533004191515312D          

 38 42  0  0  0  0            999 V2000
   10.0965   -0.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3820   -0.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3820    0.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6675    1.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9531    0.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9531   -0.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2386   -0.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5241   -0.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7395   -0.3875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2546    0.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7395    0.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4846    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6776    1.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1256    1.2905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4227    2.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157    2.8597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9747    3.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7817    3.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3337    3.7429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0366    2.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8436    2.1736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7198    4.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9351    4.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9351    5.1659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7198    5.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0553    6.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8758    6.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3607    5.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1812    5.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5168    6.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3372    6.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    7.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8222    5.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0252    4.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2047    4.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5241    0.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2386    1.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6675   -0.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  2  0  0  0  0
 22 35  1  0  0  0  0
 25 35  1  0  0  0  0
 11 36  1  0  0  0  0
  8 36  1  0  0  0  0
 36 37  2  0  0  0  0
  5 37  1  0  0  0  0
  2 38  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0012649

> <DATABASE_NAME>
MIME

> <SMILES>
CC(C)=CCC1=CC=C2NC=C(C2=C1)C1=C(O)C(=O)C(C2=CNC3=CC=C(CC=C(C)C)C=C23)=C(O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H30N2O4/c1-17(2)5-7-19-9-11-25-21(13-19)23(15-33-25)27-29(35)31(37)28(32(38)30(27)36)24-16-34-26-12-10-20(14-22(24)26)8-6-18(3)4/h5-6,9-16,33-35,38H,7-8H2,1-4H3

> <INCHI_KEY>
ZXRULNXZJSCTQQ-UHFFFAOYSA-N

> <FORMULA>
C32H30N2O4

> <MOLECULAR_WEIGHT>
506.602

> <EXACT_MASS>
506.220557454

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
57.07718927733149

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.69

> <JCHEM_LOGP>
6.977632024

> <ALOGPS_LOGS>
-6.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.328888208831689

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.30397727134718

> <JCHEM_PKA_STRONGEST_BASIC>
-5.2766298210442395

> <JCHEM_POLAR_SURFACE_AREA>
106.17999999999998

> <JCHEM_REFRACTIVITY>
154.5264

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.43e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0      18.847  -1.017   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.513  -0.247   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.513   1.293   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.179   2.063   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.846   1.293   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.846  -0.247   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.512  -1.017   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.178  -0.247   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      10.714  -0.723   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       9.809   0.523   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.714   1.769   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.238   3.233   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.732   3.553   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       7.701   2.409   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       8.256   5.018   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.749   5.338   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       9.286   6.162   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.792   5.842   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      11.823   6.987   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      11.268   4.378   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      12.775   4.057   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.810   7.627   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.346   8.103   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       7.346   9.643   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       8.810  10.119   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.437  11.526   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.968  11.687   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.873  10.441   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.405  10.602   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.031  12.009   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      15.563  12.170   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.189  13.576   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.468  10.924   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.247   9.034   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.715   8.873   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.178   1.293   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.512   2.063   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      16.179  -1.017   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   38                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   37                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   36                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   36                                                  
CONECT   12   11   13   20                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   22                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   12   21                                                  
CONECT   21   20                                                            
CONECT   22   17   23   35                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   35                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   34                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   28   35                                                       
CONECT   35   34   22   25                                                  
CONECT   36   11    8   37                                                  
CONECT   37   36    5                                                       
CONECT   38    2                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   84    0
END

Synonyms

Not Available

Molecular Formula

C₃₂H₃₀N₂O₄

Average Mass

506.602

Monoisotopic Mass

506.220557454

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC(C)=CCC1=CC=C2NC=C(C2=C1)C1=C(O)C(=O)C(C2=CNC3=CC=C(CC=C(C)C)C=C23)=C(O)C1=O

InChI Identifier

InChI=1S/C32H30N2O4/c1-17(2)5-7-19-9-11-25-21(13-19)23(15-33-25)27-29(35)31(37)28(32(38)30(27)36)24-16-34-26-12-10-20(14-22(24)26)8-6-18(3)4/h5-6,9-16,33-35,38H,7-8H2,1-4H3

InChI Key

ZXRULNXZJSCTQQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indoles. Indoles are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indoles

Direct Parent

Indoles

Alternative Parents

Substituents

Indole
P-benzoquinone
Quinone
Substituted pyrrole
Benzenoid
Pyrrole
Vinylogous acid
Heteroaromatic compound
Cyclic ketone
Ketone
Azacycle
Enol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Carbonyl group
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	0.00024 g/L	ALOGPS
logP	4.69	ALOGPS
logP	6.98	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	5.3	ChemAxon
pKa (Strongest Basic)	-5.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	106.18 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	154.53 m³·mol⁻¹	ChemAxon
Polarizability	57.08 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_2_3) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-10	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)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces	Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

2827

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 Cochliodinol (MMDBc0012649)

MOL for #<Metabolite:0x0000559d050e3c40>

3D MOL for #<Metabolite:0x0000559d050e3c40>

3D SDF for #<Metabolite:0x0000559d050e3c40>

3D-SDF for #<Metabolite:0x0000559d050e3c40>

PDB for #<Metabolite:0x0000559d050e3c40>

3D PDB for #<Metabolite:0x0000559d050e3c40>

SMILES for #<Metabolite:0x0000559d050e3c40>

INCHI for #<Metabolite:0x0000559d050e3c40>

Structure for #<Metabolite:0x0000559d050e3c40>

3D Structure for #<Metabolite:0x0000559d050e3c40>