Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:34:00 UTC

Update Date

2022-03-07 02:55:42 UTC

HMDB ID

HMDB0038283

Secondary Accession Numbers

HMDB38283

Metabolite Identification

Common Name

6-Chlorocatechin

Description

6-Chlorocatechin belongs to the class of organic compounds known as catechins. Catechins are compounds containing a catechin moiety, which is a 3,4-dihydro-2-chromene-3,5.7-tiol. Based on a literature review very few articles have been published on 6-Chlorocatechin.

Structure

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

HMDB0038283
     RDKit          3D
6-Chlorocatechin
 35 37  0  0  0  0  0  0  0  0999 V2000
    5.7416    1.1132    0.3750 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358    0.7519    0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4206    1.2112    0.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1029    0.8985    0.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7625    0.0951   -0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3345   -0.2306   -0.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4868    0.9315   -0.3096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8717    0.6951   -0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7355    1.7577   -0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0976    1.6245   -0.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9571    2.7168   -0.5919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6236    0.3869   -0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3532    0.1514    0.0159 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7647   -0.6960    0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2876   -1.9370    0.4278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3813   -0.5533    0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4801   -1.7268    0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976   -1.2056    0.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8177   -2.2510    0.6612 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7549   -0.3575   -1.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0874   -0.0489   -0.9458 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0637   -0.5233   -1.8080 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5346    0.8482   -0.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7001    1.8413    1.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3786    1.2904    1.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1663   -0.7042   -1.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3439    2.7509   -0.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6131    3.6265   -0.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6696   -2.7155    0.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8034   -2.2801    1.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5087   -2.4512   -0.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1586   -0.6683    1.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4012   -3.0259    0.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4997   -0.9807   -1.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0320   -0.3354   -1.7313 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  5 20  1  0
 20 21  2  0
 21 22  1  0
 21  2  1  0
 18  6  1  0
 16  8  1  0
  1 23  1  0
  3 24  1  0
  4 25  1  0
  6 26  1  0
  9 27  1  0
 11 28  1  0
 15 29  1  0
 17 30  1  0
 17 31  1  0
 18 32  1  0
 19 33  1  0
 20 34  1  0
 22 35  1  0
M  END


  Mrv0541 05061310212D          

 22 24  0  0  0  0            999 V2000
   -2.1434    1.2375    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    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
   -1.4289    0.8250    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
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    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    1.2375    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    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
    2.8579    2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    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
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  6  1  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  8  2  0  0  0  0
 10  5  2  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
 12  7  2  0  0  0  0
 13 10  1  0  0  0  0
 14  7  1  0  0  0  0
 14 13  2  0  0  0  0
 15  6  1  0  0  0  0
 15 11  1  0  0  0  0
 16 13  1  0  0  0  0
 17  8  1  0  0  0  0
 18  9  1  0  0  0  0
 19 10  1  0  0  0  0
 20 11  1  0  0  0  0
 21 14  1  0  0  0  0
 22 12  1  0  0  0  0
 22 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038283

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1CC2=C(OC1C1=CC(O)=C(O)C=C1)C=C(O)C(Cl)=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C15H13ClO6/c16-13-10(19)5-12-7(14(13)21)4-11(20)15(22-12)6-1-2-8(17)9(18)3-6/h1-3,5,11,15,17-21H,4H2

> <INCHI_KEY>
BHTBHJNGFQRAJI-UHFFFAOYSA-N

> <FORMULA>
C15H13ClO6

> <MOLECULAR_WEIGHT>
324.713

> <EXACT_MASS>
324.040065855

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
30.551520013238846

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-chloro-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

> <ALOGPS_LOGP>
1.67

> <JCHEM_LOGP>
2.3991516916666664

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.926025692990601

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.94855912571806

> <JCHEM_PKA_STRONGEST_BASIC>
-3.295571119368482

> <JCHEM_POLAR_SURFACE_AREA>
110.38000000000001

> <JCHEM_REFRACTIVITY>
78.8045

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-chloro-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038283
     RDKit          3D
6-Chlorocatechin
 35 37  0  0  0  0  0  0  0  0999 V2000
    5.7416    1.1132    0.3750 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358    0.7519    0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4206    1.2112    0.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1029    0.8985    0.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7625    0.0951   -0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3345   -0.2306   -0.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4868    0.9315   -0.3096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8717    0.6951   -0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7355    1.7577   -0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0976    1.6245   -0.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9571    2.7168   -0.5919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6236    0.3869   -0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3532    0.1514    0.0159 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7647   -0.6960    0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2876   -1.9370    0.4278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3813   -0.5533    0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4801   -1.7268    0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976   -1.2056    0.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8177   -2.2510    0.6612 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7549   -0.3575   -1.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0874   -0.0489   -0.9458 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0637   -0.5233   -1.8080 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5346    0.8482   -0.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7001    1.8413    1.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3786    1.2904    1.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1663   -0.7042   -1.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3439    2.7509   -0.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6131    3.6265   -0.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6696   -2.7155    0.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8034   -2.2801    1.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5087   -2.4512   -0.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1586   -0.6683    1.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4012   -3.0259    0.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4997   -0.9807   -1.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0320   -0.3354   -1.7313 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  5 20  1  0
 20 21  2  0
 21 22  1  0
 21  2  1  0
 18  6  1  0
 16  8  1  0
  1 23  1  0
  3 24  1  0
  4 25  1  0
  6 26  1  0
  9 27  1  0
 11 28  1  0
 15 29  1  0
 17 30  1  0
 17 31  1  0
 18 32  1  0
 19 33  1  0
 20 34  1  0
 22 35  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   16 Cl   UNK     0       5.335   4.620   0.000  0.00  0.00          Cl+0
HETATM   17  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    8                                                       
CONECT    3    6    9                                                       
CONECT    4    7   11                                                       
CONECT    5   10   12                                                       
CONECT    6    1    3   15                                                  
CONECT    7    4   12   14                                                  
CONECT    8    2    9   17                                                  
CONECT    9    3    8   18                                                  
CONECT   10    5   13   19                                                  
CONECT   11    4   15   20                                                  
CONECT   12    5    7   22                                                  
CONECT   13   10   14   16                                                  
CONECT   14    7   13   21                                                  
CONECT   15    6   11   22                                                  
CONECT   16   13                                                            
CONECT   17    8                                                            
CONECT   18    9                                                            
CONECT   19   10                                                            
CONECT   20   11                                                            
CONECT   21   14                                                            
CONECT   22   12   15                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   48    0
END

COMPND    HMDB0038283
HETATM    1  O1  UNL     1       5.742   1.113   0.375  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.436   0.752   0.119  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.421   1.211   0.967  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.103   0.899   0.783  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.762   0.095  -0.288  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.334  -0.231  -0.469  1.00  0.00           C  
HETATM    7  O2  UNL     1      -0.487   0.932  -0.310  1.00  0.00           O  
HETATM    8  C6  UNL     1      -1.872   0.695  -0.221  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.736   1.758  -0.435  1.00  0.00           C  
HETATM   10  C8  UNL     1      -4.098   1.624  -0.371  1.00  0.00           C  
HETATM   11  O3  UNL     1      -4.957   2.717  -0.592  1.00  0.00           O  
HETATM   12  C9  UNL     1      -4.624   0.387  -0.081  1.00  0.00           C  
HETATM   13 CL1  UNL     1      -6.353   0.151   0.016  1.00  0.00          CL  
HETATM   14  C10 UNL     1      -3.765  -0.696   0.138  1.00  0.00           C  
HETATM   15  O4  UNL     1      -4.288  -1.937   0.428  1.00  0.00           O  
HETATM   16  C11 UNL     1      -2.381  -0.553   0.071  1.00  0.00           C  
HETATM   17  C12 UNL     1      -1.480  -1.727   0.311  1.00  0.00           C  
HETATM   18  C13 UNL     1      -0.098  -1.206   0.605  1.00  0.00           C  
HETATM   19  O5  UNL     1       0.818  -2.251   0.661  1.00  0.00           O  
HETATM   20  C14 UNL     1       2.755  -0.358  -1.122  1.00  0.00           C  
HETATM   21  C15 UNL     1       4.087  -0.049  -0.946  1.00  0.00           C  
HETATM   22  O6  UNL     1       5.064  -0.523  -1.808  1.00  0.00           O  
HETATM   23  H1  UNL     1       6.535   0.848  -0.155  1.00  0.00           H  
HETATM   24  H2  UNL     1       3.700   1.841   1.804  1.00  0.00           H  
HETATM   25  H3  UNL     1       1.379   1.290   1.479  1.00  0.00           H  
HETATM   26  H4  UNL     1       0.166  -0.704  -1.445  1.00  0.00           H  
HETATM   27  H5  UNL     1      -2.344   2.751  -0.667  1.00  0.00           H  
HETATM   28  H6  UNL     1      -4.613   3.626  -0.804  1.00  0.00           H  
HETATM   29  H7  UNL     1      -3.670  -2.716   0.583  1.00  0.00           H  
HETATM   30  H8  UNL     1      -1.803  -2.280   1.242  1.00  0.00           H  
HETATM   31  H9  UNL     1      -1.509  -2.451  -0.518  1.00  0.00           H  
HETATM   32  H10 UNL     1      -0.159  -0.668   1.589  1.00  0.00           H  
HETATM   33  H11 UNL     1       0.401  -3.026   0.185  1.00  0.00           H  
HETATM   34  H12 UNL     1       2.500  -0.981  -1.954  1.00  0.00           H  
HETATM   35  H13 UNL     1       6.032  -0.335  -1.731  1.00  0.00           H  
CONECT    1    2   23
CONECT    2    3    3   21
CONECT    3    4   24
CONECT    4    5    5   25
CONECT    5    6   20
CONECT    6    7   18   26
CONECT    7    8
CONECT    8    9    9   16
CONECT    9   10   27
CONECT   10   11   12   12
CONECT   11   28
CONECT   12   13   14
CONECT   14   15   16   16
CONECT   15   29
CONECT   16   17
CONECT   17   18   30   31
CONECT   18   19   32
CONECT   19   33
CONECT   20   21   21   34
CONECT   21   22
CONECT   22   35
END

HMDB0038283
     RDKit          3D
6-Chlorocatechin
 35 37  0  0  0  0  0  0  0  0999 V2000
    5.7416    1.1132    0.3750 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358    0.7519    0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4206    1.2112    0.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1029    0.8985    0.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7625    0.0951   -0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3345   -0.2306   -0.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4868    0.9315   -0.3096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8717    0.6951   -0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7355    1.7577   -0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0976    1.6245   -0.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9571    2.7168   -0.5919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6236    0.3869   -0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3532    0.1514    0.0159 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7647   -0.6960    0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2876   -1.9370    0.4278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3813   -0.5533    0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4801   -1.7268    0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976   -1.2056    0.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8177   -2.2510    0.6612 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7549   -0.3575   -1.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0874   -0.0489   -0.9458 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0637   -0.5233   -1.8080 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5346    0.8482   -0.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7001    1.8413    1.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3786    1.2904    1.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1663   -0.7042   -1.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3439    2.7509   -0.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6131    3.6265   -0.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6696   -2.7155    0.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8034   -2.2801    1.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5087   -2.4512   -0.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1586   -0.6683    1.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4012   -3.0259    0.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4997   -0.9807   -1.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0320   -0.3354   -1.7313 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  5 20  1  0
 20 21  2  0
 21 22  1  0
 21  2  1  0
 18  6  1  0
 16  8  1  0
  1 23  1  0
  3 24  1  0
  4 25  1  0
  6 26  1  0
  9 27  1  0
 11 28  1  0
 15 29  1  0
 17 30  1  0
 17 31  1  0
 18 32  1  0
 19 33  1  0
 20 34  1  0
 22 35  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6-chloro-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol, 9ci	HMDB
6-chloro-3',4',5,7-Tetrahydroxyflavanol	HMDB

Chemical Formula

C₁₅H₁₃ClO₆

Average Molecular Weight

324.713

Monoisotopic Molecular Weight

324.040065855

IUPAC Name

6-chloro-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

Traditional Name

6-chloro-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

CAS Registry Number

Not Available

SMILES

OC1CC2=C(OC1C1=CC(O)=C(O)C=C1)C=C(O)C(Cl)=C2O

InChI Identifier

InChI=1S/C15H13ClO6/c16-13-10(19)5-12-7(14(13)21)4-11(20)15(22-12)6-1-2-8(17)9(18)3-6/h1-3,5,11,15,17-21H,4H2

InChI Key

BHTBHJNGFQRAJI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as catechins. Catechins are compounds containing a catechin moiety, which is a 3,4-dihydro-2-chromene-3,5.7-Tiol.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

Catechins

Alternative Parents

Substituents

Catechin
Hydroxyflavonoid
7-hydroxyflavonoid
5-hydroxyflavonoid
4'-hydroxyflavonoid
3-hydroxyflavonoid
3'-hydroxyflavonoid
1-benzopyran
Benzopyran
Chromane
Catechol
Phenol
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Aryl chloride
Aryl halide
Benzenoid
Monocyclic benzene moiety
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Organooxygen compound
Alcohol
Organic oxygen compound
Organochloride
Organohalogen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0038283)
Cytoplasm (HMDB: HMDB0038283)

Source

Exogenous

Food

Food (HMDB: HMDB0038283)

Endogenous

Plant

Plant (HMDB: HMDB0038283)

Not Available

Nutrient (HMDB: HMDB0038283)

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	0.22 g/L	ALOGPS
logP	1.67	ALOGPS
logP	2.4	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	7.95	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	110.38 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	78.8 m³·mol⁻¹	ChemAxon
Polarizability	30.55 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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
DeepCCS	[M+H]+	167.345	30932474
DeepCCS	[M-H]-	164.987	30932474
DeepCCS	[M-2H]-	198.016	30932474
DeepCCS	[M+Na]+	173.438	30932474
AllCCS	[M+H]+	173.8	32859911
AllCCS	[M+H-H2O]+	170.3	32859911
AllCCS	[M+NH4]+	176.9	32859911
AllCCS	[M+Na]+	177.8	32859911
AllCCS	[M-H]-	170.7	32859911
AllCCS	[M+Na-2H]-	170.2	32859911
AllCCS	[M+HCOO]-	169.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-Chlorocatechin	OC1CC2=C(OC1C1=CC(O)=C(O)C=C1)C=C(O)C(Cl)=C2O	4817.8	Standard polar	33892256
6-Chlorocatechin	OC1CC2=C(OC1C1=CC(O)=C(O)C=C1)C=C(O)C(Cl)=C2O	3220.0	Standard non polar	33892256
6-Chlorocatechin	OC1CC2=C(OC1C1=CC(O)=C(O)C=C1)C=C(O)C(Cl)=C2O	3054.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6-Chlorocatechin,1TMS,isomer #1	C[Si](C)(C)OC1CC2=C(C=C(O)C(Cl)=C2O)OC1C1=CC=C(O)C(O)=C1	3102.1	Semi standard non polar	33892256
6-Chlorocatechin,1TMS,isomer #2	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=C(Cl)C(O)=C3CC2O)=CC=C1O	3110.1	Semi standard non polar	33892256
6-Chlorocatechin,1TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=C(Cl)C(O)=C3CC2O)C=C1O	3125.1	Semi standard non polar	33892256
6-Chlorocatechin,1TMS,isomer #4	C[Si](C)(C)OC1=CC2=C(CC(O)C(C3=CC=C(O)C(O)=C3)O2)C(O)=C1Cl	3203.5	Semi standard non polar	33892256
6-Chlorocatechin,1TMS,isomer #5	C[Si](C)(C)OC1=C(Cl)C(O)=CC2=C1CC(O)C(C1=CC=C(O)C(O)=C1)O2	3143.1	Semi standard non polar	33892256
6-Chlorocatechin,2TMS,isomer #1	C[Si](C)(C)OC1=CC2=C(CC(O[Si](C)(C)C)C(C3=CC=C(O)C(O)=C3)O2)C(O)=C1Cl	3033.6	Semi standard non polar	33892256
6-Chlorocatechin,2TMS,isomer #10	C[Si](C)(C)OC1=CC2=C(CC(O)C(C3=CC=C(O)C(O)=C3)O2)C(O[Si](C)(C)C)=C1Cl	3084.3	Semi standard non polar	33892256
6-Chlorocatechin,2TMS,isomer #2	C[Si](C)(C)OC1=C(Cl)C(O)=CC2=C1CC(O[Si](C)(C)C)C(C1=CC=C(O)C(O)=C1)O2	3011.5	Semi standard non polar	33892256
6-Chlorocatechin,2TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=C(Cl)C(O)=C3CC2O[Si](C)(C)C)C=C1O	3016.1	Semi standard non polar	33892256
6-Chlorocatechin,2TMS,isomer #4	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=C(Cl)C(O)=C3CC2O[Si](C)(C)C)=CC=C1O	3005.0	Semi standard non polar	33892256
6-Chlorocatechin,2TMS,isomer #5	C[Si](C)(C)OC1=CC(C2OC3=CC(O[Si](C)(C)C)=C(Cl)C(O)=C3CC2O)=CC=C1O	3098.1	Semi standard non polar	33892256
6-Chlorocatechin,2TMS,isomer #6	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=C(Cl)C(O[Si](C)(C)C)=C3CC2O)=CC=C1O	3073.1	Semi standard non polar	33892256
6-Chlorocatechin,2TMS,isomer #7	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=C(Cl)C(O)=C3CC2O)C=C1O[Si](C)(C)C	3034.7	Semi standard non polar	33892256
6-Chlorocatechin,2TMS,isomer #8	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=C(Cl)C(O)=C3CC2O)C=C1O	3130.2	Semi standard non polar	33892256
6-Chlorocatechin,2TMS,isomer #9	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=C(Cl)C(O[Si](C)(C)C)=C3CC2O)C=C1O	3101.8	Semi standard non polar	33892256
6-Chlorocatechin,3TMS,isomer #1	C[Si](C)(C)OC1=CC2=C(CC(O[Si](C)(C)C)C(C3=CC=C(O)C(O)=C3)O2)C(O[Si](C)(C)C)=C1Cl	2948.7	Semi standard non polar	33892256
6-Chlorocatechin,3TMS,isomer #10	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=C(Cl)C(O[Si](C)(C)C)=C3CC2O)C=C1O	3063.0	Semi standard non polar	33892256
6-Chlorocatechin,3TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=C(Cl)C(O)=C3CC2O[Si](C)(C)C)C=C1O	2996.0	Semi standard non polar	33892256
6-Chlorocatechin,3TMS,isomer #3	C[Si](C)(C)OC1=CC(C2OC3=CC(O[Si](C)(C)C)=C(Cl)C(O)=C3CC2O[Si](C)(C)C)=CC=C1O	2980.2	Semi standard non polar	33892256
6-Chlorocatechin,3TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=C(Cl)C(O[Si](C)(C)C)=C3CC2O[Si](C)(C)C)C=C1O	2967.7	Semi standard non polar	33892256
6-Chlorocatechin,3TMS,isomer #5	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=C(Cl)C(O[Si](C)(C)C)=C3CC2O[Si](C)(C)C)=CC=C1O	2953.5	Semi standard non polar	33892256
6-Chlorocatechin,3TMS,isomer #6	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=C(Cl)C(O)=C3CC2O[Si](C)(C)C)C=C1O[Si](C)(C)C	2949.5	Semi standard non polar	33892256
6-Chlorocatechin,3TMS,isomer #7	C[Si](C)(C)OC1=CC(C2OC3=CC(O[Si](C)(C)C)=C(Cl)C(O[Si](C)(C)C)=C3CC2O)=CC=C1O	3047.1	Semi standard non polar	33892256
6-Chlorocatechin,3TMS,isomer #8	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=C(Cl)C(O)=C3CC2O)C=C1O[Si](C)(C)C	3046.6	Semi standard non polar	33892256
6-Chlorocatechin,3TMS,isomer #9	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=C(Cl)C(O[Si](C)(C)C)=C3CC2O)C=C1O[Si](C)(C)C	3020.0	Semi standard non polar	33892256
6-Chlorocatechin,4TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=C(Cl)C(O[Si](C)(C)C)=C3CC2O[Si](C)(C)C)C=C1O	2976.7	Semi standard non polar	33892256
6-Chlorocatechin,4TMS,isomer #2	C[Si](C)(C)OC1=CC(C2OC3=CC(O[Si](C)(C)C)=C(Cl)C(O[Si](C)(C)C)=C3CC2O[Si](C)(C)C)=CC=C1O	2965.7	Semi standard non polar	33892256
6-Chlorocatechin,4TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=C(Cl)C(O)=C3CC2O[Si](C)(C)C)C=C1O[Si](C)(C)C	2979.4	Semi standard non polar	33892256
6-Chlorocatechin,4TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=C(Cl)C(O[Si](C)(C)C)=C3CC2O[Si](C)(C)C)C=C1O[Si](C)(C)C	2948.9	Semi standard non polar	33892256
6-Chlorocatechin,4TMS,isomer #5	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=C(Cl)C(O[Si](C)(C)C)=C3CC2O)C=C1O[Si](C)(C)C	3049.1	Semi standard non polar	33892256
6-Chlorocatechin,5TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=C(Cl)C(O[Si](C)(C)C)=C3CC2O[Si](C)(C)C)C=C1O[Si](C)(C)C	2978.6	Semi standard non polar	33892256
6-Chlorocatechin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1CC2=C(C=C(O)C(Cl)=C2O)OC1C1=CC=C(O)C(O)=C1	3416.7	Semi standard non polar	33892256
6-Chlorocatechin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(O)=C(Cl)C(O)=C3CC2O)=CC=C1O	3402.0	Semi standard non polar	33892256
6-Chlorocatechin,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=C(Cl)C(O)=C3CC2O)C=C1O	3422.1	Semi standard non polar	33892256
6-Chlorocatechin,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC2=C(CC(O)C(C3=CC=C(O)C(O)=C3)O2)C(O)=C1Cl	3502.9	Semi standard non polar	33892256
6-Chlorocatechin,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=C(Cl)C(O)=CC2=C1CC(O)C(C1=CC=C(O)C(O)=C1)O2	3448.5	Semi standard non polar	33892256
6-Chlorocatechin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC2=C(CC(O[Si](C)(C)C(C)(C)C)C(C3=CC=C(O)C(O)=C3)O2)C(O)=C1Cl	3618.6	Semi standard non polar	33892256
6-Chlorocatechin,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC2=C(CC(O)C(C3=CC=C(O)C(O)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1Cl	3642.0	Semi standard non polar	33892256
6-Chlorocatechin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C(Cl)C(O)=CC2=C1CC(O[Si](C)(C)C(C)(C)C)C(C1=CC=C(O)C(O)=C1)O2	3575.6	Semi standard non polar	33892256
6-Chlorocatechin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=C(Cl)C(O)=C3CC2O[Si](C)(C)C(C)(C)C)C=C1O	3561.8	Semi standard non polar	33892256
6-Chlorocatechin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(O)=C(Cl)C(O)=C3CC2O[Si](C)(C)C(C)(C)C)=CC=C1O	3551.6	Semi standard non polar	33892256
6-Chlorocatechin,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=C(Cl)C(O)=C3CC2O)=CC=C1O	3646.1	Semi standard non polar	33892256
6-Chlorocatechin,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(O)=C(Cl)C(O[Si](C)(C)C(C)(C)C)=C3CC2O)=CC=C1O	3597.4	Semi standard non polar	33892256
6-Chlorocatechin,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=C(Cl)C(O)=C3CC2O)C=C1O[Si](C)(C)C(C)(C)C	3554.3	Semi standard non polar	33892256
6-Chlorocatechin,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=C(Cl)C(O)=C3CC2O)C=C1O	3676.8	Semi standard non polar	33892256
6-Chlorocatechin,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=C(Cl)C(O[Si](C)(C)C(C)(C)C)=C3CC2O)C=C1O	3632.7	Semi standard non polar	33892256
6-Chlorocatechin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC2=C(CC(O[Si](C)(C)C(C)(C)C)C(C3=CC=C(O)C(O)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1Cl	3744.1	Semi standard non polar	33892256
6-Chlorocatechin,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=C(Cl)C(O[Si](C)(C)C(C)(C)C)=C3CC2O)C=C1O	3864.5	Semi standard non polar	33892256
6-Chlorocatechin,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=C(Cl)C(O)=C3CC2O[Si](C)(C)C(C)(C)C)C=C1O	3802.0	Semi standard non polar	33892256
6-Chlorocatechin,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=C(Cl)C(O)=C3CC2O[Si](C)(C)C(C)(C)C)=CC=C1O	3782.8	Semi standard non polar	33892256
6-Chlorocatechin,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=C(Cl)C(O[Si](C)(C)C(C)(C)C)=C3CC2O[Si](C)(C)C(C)(C)C)C=C1O	3744.4	Semi standard non polar	33892256
6-Chlorocatechin,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(O)=C(Cl)C(O[Si](C)(C)C(C)(C)C)=C3CC2O[Si](C)(C)C(C)(C)C)=CC=C1O	3723.0	Semi standard non polar	33892256
6-Chlorocatechin,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=C(Cl)C(O)=C3CC2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3708.9	Semi standard non polar	33892256
6-Chlorocatechin,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=C(Cl)C(O[Si](C)(C)C(C)(C)C)=C3CC2O)=CC=C1O	3831.3	Semi standard non polar	33892256
6-Chlorocatechin,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=C(Cl)C(O)=C3CC2O)C=C1O[Si](C)(C)C(C)(C)C	3811.1	Semi standard non polar	33892256
6-Chlorocatechin,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=C(Cl)C(O[Si](C)(C)C(C)(C)C)=C3CC2O)C=C1O[Si](C)(C)C(C)(C)C	3757.0	Semi standard non polar	33892256
6-Chlorocatechin,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=C(Cl)C(O[Si](C)(C)C(C)(C)C)=C3CC2O[Si](C)(C)C(C)(C)C)C=C1O	3963.4	Semi standard non polar	33892256
6-Chlorocatechin,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=C(Cl)C(O[Si](C)(C)C(C)(C)C)=C3CC2O[Si](C)(C)C(C)(C)C)=CC=C1O	3942.5	Semi standard non polar	33892256
6-Chlorocatechin,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=C(Cl)C(O)=C3CC2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3923.6	Semi standard non polar	33892256
6-Chlorocatechin,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=C(Cl)C(O[Si](C)(C)C(C)(C)C)=C3CC2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3876.5	Semi standard non polar	33892256
6-Chlorocatechin,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=C(Cl)C(O[Si](C)(C)C(C)(C)C)=C3CC2O)C=C1O[Si](C)(C)C(C)(C)C	3960.9	Semi standard non polar	33892256
6-Chlorocatechin,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=C(Cl)C(O[Si](C)(C)C(C)(C)C)=C3CC2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	4072.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Chlorocatechin GC-MS (Non-derivatized) - 70eV, Positive	splash10-05fr-0932000000-dd1b8fdd9f4ff60cb0c3	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Chlorocatechin GC-MS (5 TMS) - 70eV, Positive	splash10-00di-1200009000-75bf6e7141c7f6965b2e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Chlorocatechin 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 - 6-Chlorocatechin 10V, Positive-QTOF	splash10-004i-0609000000-1b9c89aa93810e286a23	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Chlorocatechin 20V, Positive-QTOF	splash10-00di-0901000000-38519de47c8c570767da	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Chlorocatechin 40V, Positive-QTOF	splash10-0pir-4900000000-f023338775b94269404d	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Chlorocatechin 10V, Negative-QTOF	splash10-00di-0209000000-3bed8026e1304be0d07b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Chlorocatechin 20V, Negative-QTOF	splash10-00di-0913000000-a3f9f8352560e3734640	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Chlorocatechin 40V, Negative-QTOF	splash10-052f-1900000000-7c7573c23b07875e298f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Chlorocatechin 10V, Negative-QTOF	splash10-00di-0009000000-b2d6e4c1741bdb0e01ac	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Chlorocatechin 20V, Negative-QTOF	splash10-00di-0793000000-fe204399bc92dec6fb14	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Chlorocatechin 40V, Negative-QTOF	splash10-00ri-2790000000-385c337d5e0932d63253	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Chlorocatechin 10V, Positive-QTOF	splash10-004i-0009000000-6585ba2c8cca0594f104	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Chlorocatechin 20V, Positive-QTOF	splash10-004i-0249000000-439491482a131e8bd9d7	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Chlorocatechin 40V, Positive-QTOF	splash10-00di-0980000000-8e9916d869385d617931	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

Not Available

FooDB ID

FDB017587

KNApSAcK ID

Not Available

Chemspider ID

20057078

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22297292

PDB ID

Not Available

ChEBI ID

Not Available

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 6-Chlorocatechin (HMDB0038283)

MOL for HMDB0038283 (6-Chlorocatechin)

3D MOL for HMDB0038283 (6-Chlorocatechin)

3D SDF for HMDB0038283 (6-Chlorocatechin)

3D-SDF for HMDB0038283 (6-Chlorocatechin)

PDB for HMDB0038283 (6-Chlorocatechin)

3D PDB for HMDB0038283 (6-Chlorocatechin)

SMILES for HMDB0038283 (6-Chlorocatechin)

INCHI for HMDB0038283 (6-Chlorocatechin)

Structure for HMDB0038283 (6-Chlorocatechin)

3D Structure for HMDB0038283 (6-Chlorocatechin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra