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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:29:32 UTC

Update Date

2022-03-07 02:52:06 UTC

HMDB ID

HMDB0029301

Secondary Accession Numbers

HMDB29301

Metabolite Identification

Common Name

5,5',6,6'-Tetrahydroxy-3,3'-biindolyl

Description

5,5',6,6'-Tetrahydroxy-3,3'-biindolyl, also known as 3,3'-bi-1H-indole-5,5',6,6'-tetrol, belongs to the class of organic compounds known as hydroxyindoles. These are organic compounds containing an indole moiety that carries a hydroxyl group. 5,5',6,6'-Tetrahydroxy-3,3'-biindolyl is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on 5,5',6,6'-Tetrahydroxy-3,3'-biindolyl.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0029301
     RDKit          3D
5,5',6,6'-Tetrahydroxy-3,3'-biindolyl
 34 37  0  0  0  0  0  0  0  0999 V2000
    5.7756    1.0936   -0.3075 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4635    0.7025   -0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8939    0.8673    1.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5923    0.5020    1.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8143    0.5527    2.4175 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6015    0.0669    2.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5980   -0.3056    0.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5224   -0.8872    0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5182   -1.9758   -0.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7656   -2.1616   -1.2249 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -1.2154   -0.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9537   -0.9907   -0.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5584    0.0831   -0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9073    0.3350   -0.3764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7655    0.8706    0.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2800    1.9628    1.2706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4123    0.6572    0.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8273   -0.4139    0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8521   -0.0382    0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4114   -0.2024   -0.9807 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7208    0.1697   -1.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2739   -0.0051   -2.4655 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2801    1.0181   -1.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4852    1.2877    1.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1502    0.9204    3.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2002    0.0093    2.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3765   -2.5790   -1.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0879   -2.9169   -1.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5466   -1.6350   -1.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3559    1.0935    0.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2341    2.2302    1.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7973    1.2820    1.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8292   -0.6167   -1.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2133    0.2389   -2.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
  7 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21  2  1  0
 19  4  2  0
 18  8  1  0
 18 11  1  0
  1 23  1  0
  3 24  1  0
  5 25  1  0
  6 26  1  0
  9 27  1  0
 10 28  1  0
 12 29  1  0
 14 30  1  0
 16 31  1  0
 17 32  1  0
 20 33  1  0
 22 34  1  0
M  END


  Mrv0541 02241212122D          

 22 25  0  0  0  0            999 V2000
   -4.0366    2.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7511    1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7511    0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0366    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5951    2.0329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3221    1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3221    0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5252    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0759    1.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9933   -2.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7077   -1.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7077   -0.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9933   -0.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5518   -1.9871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2788   -1.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2788   -0.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4819   -0.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0326   -1.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4655    0.5009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4655    2.1509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4222   -0.4256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4222   -2.1051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  6  7  2  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  8 17  1  0  0  0  0
  3 19  1  0  0  0  0
  2 20  1  0  0  0  0
 12 21  1  0  0  0  0
 11 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029301

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC2=C(C=C1O)C(=CN2)C1=CNC2=C1C=C(O)C(O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C16H12N2O4/c19-13-1-7-9(5-17-11(7)3-15(13)21)10-6-18-12-4-16(22)14(20)2-8(10)12/h1-6,17-22H

> <INCHI_KEY>
UHYVKNUCMCSKMR-UHFFFAOYSA-N

> <FORMULA>
C16H12N2O4

> <MOLECULAR_WEIGHT>
296.2775

> <EXACT_MASS>
296.079706882

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
29.776700957711718

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(5,6-dihydroxy-1H-indol-3-yl)-1H-indole-5,6-diol

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
2.603733877333333

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.988200095926999

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.386561995527606

> <JCHEM_PKA_STRONGEST_BASIC>
-6.332430179917822

> <JCHEM_POLAR_SURFACE_AREA>
112.50000000000001

> <JCHEM_REFRACTIVITY>
81.2908

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(5,6-dihydroxy-1H-indol-3-yl)-1H-indole-5,6-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029301
     RDKit          3D
5,5',6,6'-Tetrahydroxy-3,3'-biindolyl
 34 37  0  0  0  0  0  0  0  0999 V2000
    5.7756    1.0936   -0.3075 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4635    0.7025   -0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8939    0.8673    1.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5923    0.5020    1.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8143    0.5527    2.4175 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6015    0.0669    2.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5980   -0.3056    0.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5224   -0.8872    0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5182   -1.9758   -0.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7656   -2.1616   -1.2249 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -1.2154   -0.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9537   -0.9907   -0.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5584    0.0831   -0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9073    0.3350   -0.3764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7655    0.8706    0.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2800    1.9628    1.2706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4123    0.6572    0.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8273   -0.4139    0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8521   -0.0382    0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4114   -0.2024   -0.9807 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7208    0.1697   -1.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2739   -0.0051   -2.4655 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2801    1.0181   -1.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4852    1.2877    1.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1502    0.9204    3.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2002    0.0093    2.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3765   -2.5790   -1.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0879   -2.9169   -1.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5466   -1.6350   -1.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3559    1.0935    0.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2341    2.2302    1.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7973    1.2820    1.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8292   -0.6167   -1.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2133    0.2389   -2.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
  7 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21  2  1  0
 19  4  2  0
 18  8  1  0
 18 11  1  0
  1 23  1  0
  3 24  1  0
  5 25  1  0
  6 26  1  0
  9 27  1  0
 10 28  1  0
 12 29  1  0
 14 30  1  0
 16 31  1  0
 17 32  1  0
 20 33  1  0
 22 34  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -7.535   4.015   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.869   3.245   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.869   1.705   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.535   0.935   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -4.844   3.795   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -6.201   3.245   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.201   1.705   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.714   1.306   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.875   2.598   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.454  -3.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.788  -3.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.788  -1.564   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.454  -0.850   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -4.763  -3.709   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -6.120  -3.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.120  -1.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.633  -1.221   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.794  -2.512   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0     -10.202   0.935   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0     -10.202   4.015   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0     -10.121  -0.794   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0     -10.121  -3.930   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   20                                                  
CONECT    3    2    4   19                                                  
CONECT    4    3    7                                                       
CONECT    5    6    9                                                       
CONECT    6    1    5    7                                                  
CONECT    7    4    8    6                                                  
CONECT    8    7    9   17                                                  
CONECT    9    5    8                                                       
CONECT   10   11   15                                                       
CONECT   11   10   12   22                                                  
CONECT   12   11   13   21                                                  
CONECT   13   12   16                                                       
CONECT   14   15   18                                                       
CONECT   15   10   14   16                                                  
CONECT   16   13   15   17                                                  
CONECT   17   16   18    8                                                  
CONECT   18   14   17                                                       
CONECT   19    3                                                            
CONECT   20    2                                                            
CONECT   21   12                                                            
CONECT   22   11                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   50    0
END

COMPND    HMDB0029301
HETATM    1  O1  UNL     1       5.776   1.094  -0.307  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.463   0.703  -0.162  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.894   0.867   1.096  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.592   0.502   1.321  1.00  0.00           C  
HETATM    5  N1  UNL     1       1.814   0.553   2.418  1.00  0.00           N  
HETATM    6  C4  UNL     1       0.602   0.067   2.107  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.598  -0.306   0.781  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.522  -0.887   0.056  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.518  -1.976  -0.770  1.00  0.00           C  
HETATM   10  N2  UNL     1      -1.766  -2.162  -1.225  1.00  0.00           N  
HETATM   11  C8  UNL     1      -2.599  -1.215  -0.716  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.954  -0.991  -0.888  1.00  0.00           C  
HETATM   13  C10 UNL     1      -4.558   0.083  -0.226  1.00  0.00           C  
HETATM   14  O2  UNL     1      -5.907   0.335  -0.376  1.00  0.00           O  
HETATM   15  C11 UNL     1      -3.765   0.871   0.572  1.00  0.00           C  
HETATM   16  O3  UNL     1      -4.280   1.963   1.271  1.00  0.00           O  
HETATM   17  C12 UNL     1      -2.412   0.657   0.752  1.00  0.00           C  
HETATM   18  C13 UNL     1      -1.827  -0.414   0.088  1.00  0.00           C  
HETATM   19  C14 UNL     1       1.852  -0.038   0.262  1.00  0.00           C  
HETATM   20  C15 UNL     1       2.411  -0.202  -0.981  1.00  0.00           C  
HETATM   21  C16 UNL     1       3.721   0.170  -1.191  1.00  0.00           C  
HETATM   22  O4  UNL     1       4.274  -0.005  -2.466  1.00  0.00           O  
HETATM   23  H1  UNL     1       6.280   1.018  -1.175  1.00  0.00           H  
HETATM   24  H2  UNL     1       4.485   1.288   1.904  1.00  0.00           H  
HETATM   25  H3  UNL     1       2.150   0.920   3.333  1.00  0.00           H  
HETATM   26  H4  UNL     1      -0.200   0.009   2.844  1.00  0.00           H  
HETATM   27  H5  UNL     1       0.376  -2.579  -1.005  1.00  0.00           H  
HETATM   28  H6  UNL     1      -2.088  -2.917  -1.880  1.00  0.00           H  
HETATM   29  H7  UNL     1      -4.547  -1.635  -1.526  1.00  0.00           H  
HETATM   30  H8  UNL     1      -6.356   1.093   0.085  1.00  0.00           H  
HETATM   31  H9  UNL     1      -5.234   2.230   1.232  1.00  0.00           H  
HETATM   32  H10 UNL     1      -1.797   1.282   1.382  1.00  0.00           H  
HETATM   33  H11 UNL     1       1.829  -0.617  -1.779  1.00  0.00           H  
HETATM   34  H12 UNL     1       5.213   0.239  -2.697  1.00  0.00           H  
CONECT    1    2   23
CONECT    2    3    3   21
CONECT    3    4   24
CONECT    4    5   19   19
CONECT    5    6   25
CONECT    6    7    7   26
CONECT    7    8   19
CONECT    8    9    9   18
CONECT    9   10   27
CONECT   10   11   28
CONECT   11   12   12   18
CONECT   12   13   29
CONECT   13   14   15   15
CONECT   14   30
CONECT   15   16   17
CONECT   16   31
CONECT   17   18   18   32
CONECT   19   20
CONECT   20   21   21   33
CONECT   21   22
CONECT   22   34
END

HMDB0029301
     RDKit          3D
5,5',6,6'-Tetrahydroxy-3,3'-biindolyl
 34 37  0  0  0  0  0  0  0  0999 V2000
    5.7756    1.0936   -0.3075 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4635    0.7025   -0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8939    0.8673    1.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5923    0.5020    1.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8143    0.5527    2.4175 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6015    0.0669    2.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5980   -0.3056    0.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5224   -0.8872    0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5182   -1.9758   -0.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7656   -2.1616   -1.2249 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -1.2154   -0.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9537   -0.9907   -0.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5584    0.0831   -0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9073    0.3350   -0.3764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7655    0.8706    0.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2800    1.9628    1.2706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4123    0.6572    0.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8273   -0.4139    0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8521   -0.0382    0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4114   -0.2024   -0.9807 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7208    0.1697   -1.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2739   -0.0051   -2.4655 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2801    1.0181   -1.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4852    1.2877    1.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1502    0.9204    3.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2002    0.0093    2.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3765   -2.5790   -1.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0879   -2.9169   -1.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5466   -1.6350   -1.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3559    1.0935    0.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2341    2.2302    1.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7973    1.2820    1.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8292   -0.6167   -1.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2133    0.2389   -2.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
  7 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21  2  1  0
 19  4  2  0
 18  8  1  0
 18 11  1  0
  1 23  1  0
  3 24  1  0
  5 25  1  0
  6 26  1  0
  9 27  1  0
 10 28  1  0
 12 29  1  0
 14 30  1  0
 16 31  1  0
 17 32  1  0
 20 33  1  0
 22 34  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,3'-Bi-1H-indole-5,5',6,6'-tetrol	ChEBI
3-(5,6-Dihydroxy-1H-indol-3-yl)-1H-indole-5,6-diol	ChEBI
5,5',6,6'-Tetrahydroxy-3,3'-bi-1H-indole	ChEBI
[3,3'-Bi-1H-indole]-5,5',6,6'-tetrol	ChEBI
5,5',6,6'-Tetrahydroxy-3,3'-biindolyl	MeSH

Chemical Formula

C₁₆H₁₂N₂O₄

Average Molecular Weight

296.2775

Monoisotopic Molecular Weight

296.079706882

IUPAC Name

3-(5,6-dihydroxy-1H-indol-3-yl)-1H-indole-5,6-diol

Traditional Name

3-(5,6-dihydroxy-1H-indol-3-yl)-1H-indole-5,6-diol

CAS Registry Number

Not Available

SMILES

OC1=CC2=C(C=C1O)C(=CN2)C1=CNC2=C1C=C(O)C(O)=C2

InChI Identifier

InChI=1S/C16H12N2O4/c19-13-1-7-9(5-17-11(7)3-15(13)21)10-6-18-12-4-16(22)14(20)2-8(10)12/h1-6,17-22H

InChI Key

UHYVKNUCMCSKMR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxyindoles. These are organic compounds containing an indole moiety that carries a hydroxyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Hydroxyindoles

Direct Parent

Hydroxyindoles

Alternative Parents

Substituents

Hydroxyindole
Indole
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Substituted pyrrole
Heteroaromatic compound
Pyrrole
Azacycle
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0029301)

Cellular substructure

Membrane (HMDB: HMDB0029301)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029301)

Source

Exogenous

Food

Food (HMDB: HMDB0029301)

Endogenous

Plant

Plant (HMDB: HMDB0029301)

Not Available

Nutrient (HMDB: HMDB0029301)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.33 g/L	ALOGPS
logP	2.51	ALOGPS
logP	2.6	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	8.39	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	112.5 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	81.29 m³·mol⁻¹	ChemAxon
Polarizability	29.78 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	166.199	31661259
DarkChem	[M-H]-	163.977	31661259
DeepCCS	[M+H]+	165.863	30932474
DeepCCS	[M-H]-	163.505	30932474
DeepCCS	[M-2H]-	196.733	30932474
DeepCCS	[M+Na]+	171.96	30932474
AllCCS	[M+H]+	169.3	32859911
AllCCS	[M+H-H2O]+	165.6	32859911
AllCCS	[M+NH4]+	172.6	32859911
AllCCS	[M+Na]+	173.6	32859911
AllCCS	[M-H]-	169.9	32859911
AllCCS	[M+Na-2H]-	168.9	32859911
AllCCS	[M+HCOO]-	168.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5,5',6,6'-Tetrahydroxy-3,3'-biindolyl	OC1=CC2=C(C=C1O)C(=CN2)C1=CNC2=C1C=C(O)C(O)=C2	5345.4	Standard polar	33892256
5,5',6,6'-Tetrahydroxy-3,3'-biindolyl	OC1=CC2=C(C=C1O)C(=CN2)C1=CNC2=C1C=C(O)C(O)=C2	3302.4	Standard non polar	33892256
5,5',6,6'-Tetrahydroxy-3,3'-biindolyl	OC1=CC2=C(C=C1O)C(=CN2)C1=CNC2=C1C=C(O)C(O)=C2	3782.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5,5',6,6'-Tetrahydroxy-3,3'-biindolyl,1TMS,isomer #1	C[Si](C)(C)OC1=CC2=C(C=C1O)C(C1=C[NH]C3=CC(O)=C(O)C=C13)=C[NH]2	3530.9	Semi standard non polar	33892256
5,5',6,6'-Tetrahydroxy-3,3'-biindolyl,1TMS,isomer #2	C[Si](C)(C)OC1=CC2=C(C=C1O)[NH]C=C2C1=C[NH]C2=CC(O)=C(O)C=C12	3546.9	Semi standard non polar	33892256
5,5',6,6'-Tetrahydroxy-3,3'-biindolyl,1TMS,isomer #3	C[Si](C)(C)N1C=C(C2=C[NH]C3=CC(O)=C(O)C=C23)C2=CC(O)=C(O)C=C21	3579.3	Semi standard non polar	33892256
5,5',6,6'-Tetrahydroxy-3,3'-biindolyl,2TMS,isomer #1	C[Si](C)(C)OC1=CC2=C(C=C1O)C(C1=C[NH]C3=CC(O[Si](C)(C)C)=C(O)C=C13)=C[NH]2	3455.3	Semi standard non polar	33892256
5,5',6,6'-Tetrahydroxy-3,3'-biindolyl,2TMS,isomer #2	C[Si](C)(C)OC1=CC2=C(C=C1O)C(C1=C[NH]C3=CC(O)=C(O[Si](C)(C)C)C=C13)=C[NH]2	3483.9	Semi standard non polar	33892256
5,5',6,6'-Tetrahydroxy-3,3'-biindolyl,2TMS,isomer #3	C[Si](C)(C)OC1=CC2=C(C=C1O[Si](C)(C)C)C(C1=C[NH]C3=CC(O)=C(O)C=C13)=C[NH]2	3423.8	Semi standard non polar	33892256
5,5',6,6'-Tetrahydroxy-3,3'-biindolyl,2TMS,isomer #4	C[Si](C)(C)OC1=CC2=C(C=C1O)C(C1=C[NH]C3=CC(O)=C(O)C=C13)=CN2[Si](C)(C)C	3479.8	Semi standard non polar	33892256
5,5',6,6'-Tetrahydroxy-3,3'-biindolyl,2TMS,isomer #5	C[Si](C)(C)OC1=CC2=C(C=C1O)C(C1=CN([Si](C)(C)C)C3=CC(O)=C(O)C=C13)=C[NH]2	3467.3	Semi standard non polar	33892256
5,5',6,6'-Tetrahydroxy-3,3'-biindolyl,2TMS,isomer #6	C[Si](C)(C)OC1=CC2=C(C=C1O)[NH]C=C2C1=C[NH]C2=CC(O)=C(O[Si](C)(C)C)C=C12	3508.3	Semi standard non polar	33892256
5,5',6,6'-Tetrahydroxy-3,3'-biindolyl,2TMS,isomer #7	C[Si](C)(C)OC1=CC2=C(C=C1O)[NH]C=C2C1=CN([Si](C)(C)C)C2=CC(O)=C(O)C=C12	3490.5	Semi standard non polar	33892256
5,5',6,6'-Tetrahydroxy-3,3'-biindolyl,2TMS,isomer #8	C[Si](C)(C)OC1=CC2=C(C=C1O)N([Si](C)(C)C)C=C2C1=C[NH]C2=CC(O)=C(O)C=C12	3504.4	Semi standard non polar	33892256
5,5',6,6'-Tetrahydroxy-3,3'-biindolyl,2TMS,isomer #9	C[Si](C)(C)N1C=C(C2=CN([Si](C)(C)C)C3=CC(O)=C(O)C=C23)C2=CC(O)=C(O)C=C21	3575.0	Semi standard non polar	33892256
5,5',6,6'-Tetrahydroxy-3,3'-biindolyl,3TMS,isomer #1	C[Si](C)(C)OC1=CC2=C(C=C1O)C(C1=C[NH]C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C13)=C[NH]2	3388.3	Semi standard non polar	33892256
5,5',6,6'-Tetrahydroxy-3,3'-biindolyl,3TMS,isomer #10	C[Si](C)(C)OC1=CC2=C(C=C1O)N([Si](C)(C)C)C=C2C1=CN([Si](C)(C)C)C2=CC(O)=C(O)C=C12	3471.6	Semi standard non polar	33892256
5,5',6,6'-Tetrahydroxy-3,3'-biindolyl,3TMS,isomer #2	C[Si](C)(C)OC1=CC2=C(C=C1O)C(C1=CN([Si](C)(C)C)C3=CC(O[Si](C)(C)C)=C(O)C=C13)=C[NH]2	3397.2	Semi standard non polar	33892256
5,5',6,6'-Tetrahydroxy-3,3'-biindolyl,3TMS,isomer #3	C[Si](C)(C)OC1=CC2=C(C=C1O)[NH]C=C2C1=C[NH]C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C12	3410.6	Semi standard non polar	33892256
5,5',6,6'-Tetrahydroxy-3,3'-biindolyl,3TMS,isomer #4	C[Si](C)(C)OC1=CC2=C(C=C1O)[NH]C=C2C1=CN([Si](C)(C)C)C2=CC(O[Si](C)(C)C)=C(O)C=C12	3417.4	Semi standard non polar	33892256
5,5',6,6'-Tetrahydroxy-3,3'-biindolyl,3TMS,isomer #5	C[Si](C)(C)OC1=CC2=C(C=C1O)C(C1=CN([Si](C)(C)C)C3=CC(O)=C(O[Si](C)(C)C)C=C13)=C[NH]2	3419.1	Semi standard non polar	33892256
5,5',6,6'-Tetrahydroxy-3,3'-biindolyl,3TMS,isomer #6	C[Si](C)(C)OC1=CC2=C(C=C1O[Si](C)(C)C)N([Si](C)(C)C)C=C2C1=C[NH]C2=CC(O)=C(O)C=C12	3378.9	Semi standard non polar	33892256
5,5',6,6'-Tetrahydroxy-3,3'-biindolyl,3TMS,isomer #7	C[Si](C)(C)OC1=CC2=C(C=C1O[Si](C)(C)C)C(C1=CN([Si](C)(C)C)C3=CC(O)=C(O)C=C13)=C[NH]2	3360.5	Semi standard non polar	33892256
5,5',6,6'-Tetrahydroxy-3,3'-biindolyl,3TMS,isomer #8	C[Si](C)(C)OC1=CC2=C(C=C1O)C(C1=CN([Si](C)(C)C)C3=CC(O)=C(O)C=C13)=CN2[Si](C)(C)C	3447.1	Semi standard non polar	33892256
5,5',6,6'-Tetrahydroxy-3,3'-biindolyl,3TMS,isomer #9	C[Si](C)(C)OC1=CC2=C(C=C1O)[NH]C=C2C1=CN([Si](C)(C)C)C2=CC(O)=C(O[Si](C)(C)C)C=C12	3441.3	Semi standard non polar	33892256
5,5',6,6'-Tetrahydroxy-3,3'-biindolyl,4TMS,isomer #1	C[Si](C)(C)OC1=CC2=C(C=C1O[Si](C)(C)C)C(C1=C[NH]C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C13)=C[NH]2	3407.4	Semi standard non polar	33892256
5,5',6,6'-Tetrahydroxy-3,3'-biindolyl,4TMS,isomer #2	C[Si](C)(C)OC1=CC2=C(C=C1O)C(C1=C[NH]C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C13)=CN2[Si](C)(C)C	3374.4	Semi standard non polar	33892256
5,5',6,6'-Tetrahydroxy-3,3'-biindolyl,4TMS,isomer #3	C[Si](C)(C)OC1=CC2=C(C=C1O)C(C1=CN([Si](C)(C)C)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C13)=C[NH]2	3384.6	Semi standard non polar	33892256
5,5',6,6'-Tetrahydroxy-3,3'-biindolyl,4TMS,isomer #4	C[Si](C)(C)OC1=CC2=C(C=C1O)C(C1=CN([Si](C)(C)C)C3=CC(O[Si](C)(C)C)=C(O)C=C13)=CN2[Si](C)(C)C	3384.0	Semi standard non polar	33892256
5,5',6,6'-Tetrahydroxy-3,3'-biindolyl,4TMS,isomer #5	C[Si](C)(C)OC1=CC2=C(C=C1O)[NH]C=C2C1=CN([Si](C)(C)C)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C12	3400.7	Semi standard non polar	33892256
5,5',6,6'-Tetrahydroxy-3,3'-biindolyl,4TMS,isomer #6	C[Si](C)(C)OC1=CC2=C(C=C1O)N([Si](C)(C)C)C=C2C1=C[NH]C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C12	3390.6	Semi standard non polar	33892256
5,5',6,6'-Tetrahydroxy-3,3'-biindolyl,4TMS,isomer #7	C[Si](C)(C)OC1=CC2=C(C=C1O)N([Si](C)(C)C)C=C2C1=CN([Si](C)(C)C)C2=CC(O[Si](C)(C)C)=C(O)C=C12	3395.0	Semi standard non polar	33892256
5,5',6,6'-Tetrahydroxy-3,3'-biindolyl,4TMS,isomer #8	C[Si](C)(C)OC1=CC2=C(C=C1O[Si](C)(C)C)N([Si](C)(C)C)C=C2C1=CN([Si](C)(C)C)C2=CC(O)=C(O)C=C12	3394.7	Semi standard non polar	33892256
5,5',6,6'-Tetrahydroxy-3,3'-biindolyl,4TMS,isomer #9	C[Si](C)(C)OC1=CC2=C(C=C1O)N([Si](C)(C)C)C=C2C1=CN([Si](C)(C)C)C2=CC(O)=C(O[Si](C)(C)C)C=C12	3409.4	Semi standard non polar	33892256
5,5',6,6'-Tetrahydroxy-3,3'-biindolyl,5TMS,isomer #1	C[Si](C)(C)OC1=CC2=C(C=C1O[Si](C)(C)C)C(C1=CN([Si](C)(C)C)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C13)=C[NH]2	3393.5	Semi standard non polar	33892256
5,5',6,6'-Tetrahydroxy-3,3'-biindolyl,5TMS,isomer #1	C[Si](C)(C)OC1=CC2=C(C=C1O[Si](C)(C)C)C(C1=CN([Si](C)(C)C)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C13)=C[NH]2	3485.0	Standard non polar	33892256
5,5',6,6'-Tetrahydroxy-3,3'-biindolyl,5TMS,isomer #2	C[Si](C)(C)OC1=CC2=C(C=C1O)C(C1=CN([Si](C)(C)C)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C13)=CN2[Si](C)(C)C	3383.7	Semi standard non polar	33892256
5,5',6,6'-Tetrahydroxy-3,3'-biindolyl,5TMS,isomer #2	C[Si](C)(C)OC1=CC2=C(C=C1O)C(C1=CN([Si](C)(C)C)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C13)=CN2[Si](C)(C)C	3493.8	Standard non polar	33892256
5,5',6,6'-Tetrahydroxy-3,3'-biindolyl,5TMS,isomer #3	C[Si](C)(C)OC1=CC2=C(C=C1O)N([Si](C)(C)C)C=C2C1=CN([Si](C)(C)C)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C12	3392.9	Semi standard non polar	33892256
5,5',6,6'-Tetrahydroxy-3,3'-biindolyl,5TMS,isomer #3	C[Si](C)(C)OC1=CC2=C(C=C1O)N([Si](C)(C)C)C=C2C1=CN([Si](C)(C)C)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C12	3492.1	Standard non polar	33892256
5,5',6,6'-Tetrahydroxy-3,3'-biindolyl,6TMS,isomer #1	C[Si](C)(C)OC1=CC2=C(C=C1O[Si](C)(C)C)N([Si](C)(C)C)C=C2C1=CN([Si](C)(C)C)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C12	3413.1	Semi standard non polar	33892256
5,5',6,6'-Tetrahydroxy-3,3'-biindolyl,6TMS,isomer #1	C[Si](C)(C)OC1=CC2=C(C=C1O[Si](C)(C)C)N([Si](C)(C)C)C=C2C1=CN([Si](C)(C)C)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C12	3388.5	Standard non polar	33892256
5,5',6,6'-Tetrahydroxy-3,3'-biindolyl,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O)C(C1=C[NH]C3=CC(O)=C(O)C=C13)=C[NH]2	3787.0	Semi standard non polar	33892256
5,5',6,6'-Tetrahydroxy-3,3'-biindolyl,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O)[NH]C=C2C1=C[NH]C2=CC(O)=C(O)C=C12	3807.3	Semi standard non polar	33892256
5,5',6,6'-Tetrahydroxy-3,3'-biindolyl,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C=C(C2=C[NH]C3=CC(O)=C(O)C=C23)C2=CC(O)=C(O)C=C21	3855.5	Semi standard non polar	33892256
5,5',6,6'-Tetrahydroxy-3,3'-biindolyl,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O)C(C1=C[NH]C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C13)=C[NH]2	3958.0	Semi standard non polar	33892256
5,5',6,6'-Tetrahydroxy-3,3'-biindolyl,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O)C(C1=C[NH]C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C13)=C[NH]2	3980.1	Semi standard non polar	33892256
5,5',6,6'-Tetrahydroxy-3,3'-biindolyl,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)C(C1=C[NH]C3=CC(O)=C(O)C=C13)=C[NH]2	3944.4	Semi standard non polar	33892256
5,5',6,6'-Tetrahydroxy-3,3'-biindolyl,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O)C(C1=C[NH]C3=CC(O)=C(O)C=C13)=CN2[Si](C)(C)C(C)(C)C	4001.2	Semi standard non polar	33892256
5,5',6,6'-Tetrahydroxy-3,3'-biindolyl,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O)C(C1=CN([Si](C)(C)C(C)(C)C)C3=CC(O)=C(O)C=C13)=C[NH]2	3980.3	Semi standard non polar	33892256
5,5',6,6'-Tetrahydroxy-3,3'-biindolyl,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O)[NH]C=C2C1=C[NH]C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C12	3999.2	Semi standard non polar	33892256
5,5',6,6'-Tetrahydroxy-3,3'-biindolyl,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O)[NH]C=C2C1=CN([Si](C)(C)C(C)(C)C)C2=CC(O)=C(O)C=C12	4003.7	Semi standard non polar	33892256
5,5',6,6'-Tetrahydroxy-3,3'-biindolyl,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O)N([Si](C)(C)C(C)(C)C)C=C2C1=C[NH]C2=CC(O)=C(O)C=C12	4025.1	Semi standard non polar	33892256
5,5',6,6'-Tetrahydroxy-3,3'-biindolyl,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N1C=C(C2=CN([Si](C)(C)C(C)(C)C)C3=CC(O)=C(O)C=C23)C2=CC(O)=C(O)C=C21	4058.3	Semi standard non polar	33892256
5,5',6,6'-Tetrahydroxy-3,3'-biindolyl,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O)C(C1=C[NH]C3=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C13)=C[NH]2	4111.6	Semi standard non polar	33892256
5,5',6,6'-Tetrahydroxy-3,3'-biindolyl,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O)N([Si](C)(C)C(C)(C)C)C=C2C1=CN([Si](C)(C)C(C)(C)C)C2=CC(O)=C(O)C=C12	4179.1	Semi standard non polar	33892256
5,5',6,6'-Tetrahydroxy-3,3'-biindolyl,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O)C(C1=CN([Si](C)(C)C(C)(C)C)C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C13)=C[NH]2	4119.4	Semi standard non polar	33892256
5,5',6,6'-Tetrahydroxy-3,3'-biindolyl,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O)[NH]C=C2C1=C[NH]C2=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C12	4129.6	Semi standard non polar	33892256
5,5',6,6'-Tetrahydroxy-3,3'-biindolyl,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O)[NH]C=C2C1=CN([Si](C)(C)C(C)(C)C)C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C12	4141.7	Semi standard non polar	33892256
5,5',6,6'-Tetrahydroxy-3,3'-biindolyl,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O)C(C1=CN([Si](C)(C)C(C)(C)C)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C13)=C[NH]2	4147.3	Semi standard non polar	33892256
5,5',6,6'-Tetrahydroxy-3,3'-biindolyl,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C=C2C1=C[NH]C2=CC(O)=C(O)C=C12	4143.0	Semi standard non polar	33892256
5,5',6,6'-Tetrahydroxy-3,3'-biindolyl,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)C(C1=CN([Si](C)(C)C(C)(C)C)C3=CC(O)=C(O)C=C13)=C[NH]2	4116.8	Semi standard non polar	33892256
5,5',6,6'-Tetrahydroxy-3,3'-biindolyl,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O)C(C1=CN([Si](C)(C)C(C)(C)C)C3=CC(O)=C(O)C=C13)=CN2[Si](C)(C)C(C)(C)C	4152.5	Semi standard non polar	33892256
5,5',6,6'-Tetrahydroxy-3,3'-biindolyl,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O)[NH]C=C2C1=CN([Si](C)(C)C(C)(C)C)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C12	4169.8	Semi standard non polar	33892256
5,5',6,6'-Tetrahydroxy-3,3'-biindolyl,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)C(C1=C[NH]C3=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C13)=C[NH]2	4256.7	Semi standard non polar	33892256
5,5',6,6'-Tetrahydroxy-3,3'-biindolyl,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O)C(C1=C[NH]C3=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C13)=CN2[Si](C)(C)C(C)(C)C	4265.3	Semi standard non polar	33892256
5,5',6,6'-Tetrahydroxy-3,3'-biindolyl,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O)C(C1=CN([Si](C)(C)C(C)(C)C)C3=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C13)=C[NH]2	4272.8	Semi standard non polar	33892256
5,5',6,6'-Tetrahydroxy-3,3'-biindolyl,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O)C(C1=CN([Si](C)(C)C(C)(C)C)C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C13)=CN2[Si](C)(C)C(C)(C)C	4273.4	Semi standard non polar	33892256
5,5',6,6'-Tetrahydroxy-3,3'-biindolyl,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O)[NH]C=C2C1=CN([Si](C)(C)C(C)(C)C)C2=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C12	4297.5	Semi standard non polar	33892256
5,5',6,6'-Tetrahydroxy-3,3'-biindolyl,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O)N([Si](C)(C)C(C)(C)C)C=C2C1=C[NH]C2=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C12	4287.9	Semi standard non polar	33892256
5,5',6,6'-Tetrahydroxy-3,3'-biindolyl,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O)N([Si](C)(C)C(C)(C)C)C=C2C1=CN([Si](C)(C)C(C)(C)C)C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C12	4300.3	Semi standard non polar	33892256
5,5',6,6'-Tetrahydroxy-3,3'-biindolyl,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C=C2C1=CN([Si](C)(C)C(C)(C)C)C2=CC(O)=C(O)C=C12	4293.3	Semi standard non polar	33892256
5,5',6,6'-Tetrahydroxy-3,3'-biindolyl,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O)N([Si](C)(C)C(C)(C)C)C=C2C1=CN([Si](C)(C)C(C)(C)C)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C12	4328.4	Semi standard non polar	33892256
5,5',6,6'-Tetrahydroxy-3,3'-biindolyl,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)C(C1=CN([Si](C)(C)C(C)(C)C)C3=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C13)=C[NH]2	4409.8	Semi standard non polar	33892256
5,5',6,6'-Tetrahydroxy-3,3'-biindolyl,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)C(C1=CN([Si](C)(C)C(C)(C)C)C3=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C13)=C[NH]2	4450.3	Standard non polar	33892256
5,5',6,6'-Tetrahydroxy-3,3'-biindolyl,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O)C(C1=CN([Si](C)(C)C(C)(C)C)C3=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C13)=CN2[Si](C)(C)C(C)(C)C	4409.3	Semi standard non polar	33892256
5,5',6,6'-Tetrahydroxy-3,3'-biindolyl,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O)C(C1=CN([Si](C)(C)C(C)(C)C)C3=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C13)=CN2[Si](C)(C)C(C)(C)C	4384.4	Standard non polar	33892256
5,5',6,6'-Tetrahydroxy-3,3'-biindolyl,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O)N([Si](C)(C)C(C)(C)C)C=C2C1=CN([Si](C)(C)C(C)(C)C)C2=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C12	4430.2	Semi standard non polar	33892256
5,5',6,6'-Tetrahydroxy-3,3'-biindolyl,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O)N([Si](C)(C)C(C)(C)C)C=C2C1=CN([Si](C)(C)C(C)(C)C)C2=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C12	4377.3	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5,5',6,6'-Tetrahydroxy-3,3'-biindolyl GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-0190000000-28dd077b531e6d293541	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,5',6,6'-Tetrahydroxy-3,3'-biindolyl GC-MS (4 TMS) - 70eV, Positive	splash10-02mi-3100390000-7b54b5ddc80f5ff0f930	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,5',6,6'-Tetrahydroxy-3,3'-biindolyl GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,5',6,6'-Tetrahydroxy-3,3'-biindolyl 10V, Positive-QTOF	splash10-0002-0090000000-3803debbd6f6b8c0e500	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,5',6,6'-Tetrahydroxy-3,3'-biindolyl 20V, Positive-QTOF	splash10-0002-0090000000-ae6aa89d90d731ce8ee1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,5',6,6'-Tetrahydroxy-3,3'-biindolyl 40V, Positive-QTOF	splash10-002s-0090000000-ca457a4e6ffb110ef0ab	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,5',6,6'-Tetrahydroxy-3,3'-biindolyl 10V, Negative-QTOF	splash10-0002-0090000000-bafc82a3ace69ec748ae	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,5',6,6'-Tetrahydroxy-3,3'-biindolyl 20V, Negative-QTOF	splash10-0002-0090000000-0a122daaea20e4bde35e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,5',6,6'-Tetrahydroxy-3,3'-biindolyl 40V, Negative-QTOF	splash10-0f7a-0290000000-e9f2bd055a7609d1c6ba	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,5',6,6'-Tetrahydroxy-3,3'-biindolyl 10V, Negative-QTOF	splash10-0002-0090000000-8c0a37cb17704175d425	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,5',6,6'-Tetrahydroxy-3,3'-biindolyl 20V, Negative-QTOF	splash10-0002-0090000000-e384699298c7669730b4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,5',6,6'-Tetrahydroxy-3,3'-biindolyl 40V, Negative-QTOF	splash10-000i-0090000000-944ef0358b0965086ae9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,5',6,6'-Tetrahydroxy-3,3'-biindolyl 10V, Positive-QTOF	splash10-0002-0090000000-5c316f709f7b20344764	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,5',6,6'-Tetrahydroxy-3,3'-biindolyl 20V, Positive-QTOF	splash10-0002-0090000000-c95ed4e87807d04c71c6	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,5',6,6'-Tetrahydroxy-3,3'-biindolyl 40V, Positive-QTOF	splash10-06tr-0190000000-5bf460ac69ed25869902	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21590181

PDB ID

Not Available

ChEBI ID

174128

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 5,5',6,6'-Tetrahydroxy-3,3'-biindolyl (HMDB0029301)

MOL for HMDB0029301 (5,5',6,6'-Tetrahydroxy-3,3'-biindolyl)

3D MOL for HMDB0029301 (5,5',6,6'-Tetrahydroxy-3,3'-biindolyl)

3D SDF for HMDB0029301 (5,5',6,6'-Tetrahydroxy-3,3'-biindolyl)

3D-SDF for HMDB0029301 (5,5',6,6'-Tetrahydroxy-3,3'-biindolyl)

PDB for HMDB0029301 (5,5',6,6'-Tetrahydroxy-3,3'-biindolyl)

3D PDB for HMDB0029301 (5,5',6,6'-Tetrahydroxy-3,3'-biindolyl)

SMILES for HMDB0029301 (5,5',6,6'-Tetrahydroxy-3,3'-biindolyl)

INCHI for HMDB0029301 (5,5',6,6'-Tetrahydroxy-3,3'-biindolyl)

Structure for HMDB0029301 (5,5',6,6'-Tetrahydroxy-3,3'-biindolyl)

3D Structure for HMDB0029301 (5,5',6,6'-Tetrahydroxy-3,3'-biindolyl)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra