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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 04:04:24 UTC

Update Date

2021-09-26 23:00:31 UTC

HMDB ID

HMDB0249558

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Calix[6]arene

Description

Calix[6]arene belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position. Based on a literature review a small amount of articles have been published on Calix[6]arene. This compound has been identified in human blood as reported by (PMID: 31557052 ). Calix[6]arene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Calix[6]arene is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1652309112106042D          

 48 54  0  0  0  0            999 V2000
   12.8317    1.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1245    0.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6909    0.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0819   -0.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9065   -0.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    0.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9491    0.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7374   -1.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2158   -2.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7822   -2.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9575   -2.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5666   -2.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0002   -1.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8248   -1.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9545   -3.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1402   -2.9640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9245   -2.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4909   -2.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8819   -3.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7576    0.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1912    0.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9149    1.6613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1828   -1.5357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1732   -3.6659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8662    0.1120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 39 44  1  0  0  0  0
 44 45  1  0  0  0  0
 17 46  1  0  0  0  0
 10 47  1  0  0  0  0
  3 48  1  0  0  0  0
M  END

HMDB0249558
     RDKit          3D
Calix[6]arene
 84 90  0  0  0  0  0  0  0  0999 V2000
    0.0400   -2.3607   -0.0120 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2079   -3.6461   -0.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1151   -4.5678    0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2708   -5.8477   -0.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv1652309112106042D          

 48 54  0  0  0  0            999 V2000
   12.8317    1.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0  0  0  0
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  2  7  1  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0249558

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=C2CC3=CC=CC(CC4=CC=CC(CC5=C(O)C(CC6=C(O)C(CC7=C(O)C(CC1=CC=C2)=CC=C7)=CC=C6)=CC=C5)=C4O)=C3O

> <INCHI_IDENTIFIER>
InChI=1S/C42H36O6/c43-37-25-7-1-8-26(37)20-28-10-3-12-30(39(28)45)22-32-14-5-16-34(41(32)47)24-36-18-6-17-35(42(36)48)23-33-15-4-13-31(40(33)46)21-29-11-2-9-27(19-25)38(29)44/h1-18,43-48H,19-24H2

> <INCHI_KEY>
JLSWUKWFQCVKCL-UHFFFAOYSA-N

> <FORMULA>
C42H36O6

> <MOLECULAR_WEIGHT>
636.744

> <EXACT_MASS>
636.251188879

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
67.68642069384438

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
heptacyclo[31.3.1.1^{3,7}.1^{9,13}.1^{15,19}.1^{21,25}.1^{27,31}]dotetraconta-1(37),3,5,7(42),9,11,13(41),15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaene-37,38,39,40,41,42-hexol

> <ALOGPS_LOGP>
5.52

> <JCHEM_LOGP>
10.729372232000001

> <ALOGPS_LOGS>
-6.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.3214790341123

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.818816175409728

> <JCHEM_PKA_STRONGEST_BASIC>
-5.514073664293979

> <JCHEM_POLAR_SURFACE_AREA>
121.38000000000001

> <JCHEM_REFRACTIVITY>
190.3086

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.91e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptacyclo[31.3.1.1^{3,7}.1^{9,13}.1^{15,19}.1^{21,25}.1^{27,31}]dotetraconta-1(37),3,5,7(42),9,11,13(41),15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaene-37,38,39,40,41,42-hexol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249558
     RDKit          3D
Calix[6]arene
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M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      23.952   2.913   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.499   1.473   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      23.690   0.163   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      24.419  -1.193   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      25.959  -1.239   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      26.768   0.071   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      26.038   1.427   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      23.776  -2.984   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      22.803  -4.177   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.993  -5.487   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.454  -5.441   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      19.724  -4.085   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.534  -2.775   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.073  -2.821   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.582  -5.779   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.062  -5.533   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.332  -4.177   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.792  -4.131   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.983  -5.441   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.713  -6.797   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.252  -6.843   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.563  -2.679   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.017  -1.239   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.477  -1.193   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.747   0.163   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.557   1.473   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.096   1.427   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.826   0.071   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      15.365   0.025   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      13.739   3.218   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.713   4.411   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.983   5.767   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.792   7.077   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      16.332   7.031   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      17.062   5.675   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.252   4.365   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      16.982   3.009   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      18.934   6.014   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      20.454   5.767   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      21.264   7.077   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      22.803   7.031   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      23.533   5.675   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      22.723   4.365   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      21.184   4.411   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      20.374   3.101   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      17.141  -2.867   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      22.723  -6.843   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      22.150   0.209   0.000  0.00  0.00           O+0
CONECT    1    2   43                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4   48                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    4    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11   47                                                  
CONECT   11   10   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18   46                                                  
CONECT   18   17   19   22                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22   18   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   23   29                                                  
CONECT   29   28                                                            
CONECT   30   27   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   38                                                  
CONECT   36   35   31   37                                                  
CONECT   37   36                                                            
CONECT   38   35   39                                                       
CONECT   39   38   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42    1   44                                                  
CONECT   44   43   39   45                                                  
CONECT   45   44                                                            
CONECT   46   17                                                            
CONECT   47   10                                                            
CONECT   48    3                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  108    0
END

COMPND    HMDB0249558
HETATM    1  O1  UNL     1       0.040  -2.361  -0.012  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.208  -3.646  -0.521  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.115  -4.568   0.053  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.271  -5.848  -0.447  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.584  -6.344  -1.527  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.286  -5.458  -2.086  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.492  -4.142  -1.622  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.476  -3.474  -2.568  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.618  -2.735  -1.939  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.661  -3.632  -1.681  1.00  0.00           C  
HETATM   11  C10 UNL     1      -4.842  -3.307  -1.075  1.00  0.00           C  
HETATM   12  C11 UNL     1      -4.936  -2.008  -0.727  1.00  0.00           C  
HETATM   13  C12 UNL     1      -3.909  -1.016  -0.954  1.00  0.00           C  
HETATM   14  C13 UNL     1      -2.743  -1.379  -1.561  1.00  0.00           C  
HETATM   15  O2  UNL     1      -1.634  -0.511  -1.849  1.00  0.00           O  
HETATM   16  C14 UNL     1      -4.540   0.227  -0.365  1.00  0.00           C  
HETATM   17  C15 UNL     1      -3.908   1.548  -0.599  1.00  0.00           C  
HETATM   18  C16 UNL     1      -3.800   1.639  -2.033  1.00  0.00           C  
HETATM   19  C17 UNL     1      -3.310   2.700  -2.700  1.00  0.00           C  
HETATM   20  C18 UNL     1      -2.901   3.736  -1.898  1.00  0.00           C  
HETATM   21  C19 UNL     1      -2.969   3.732  -0.488  1.00  0.00           C  
HETATM   22  C20 UNL     1      -3.490   2.598   0.169  1.00  0.00           C  
HETATM   23  O3  UNL     1      -3.538   2.630   1.631  1.00  0.00           O  
HETATM   24  C21 UNL     1      -2.430   5.022   0.031  1.00  0.00           C  
HETATM   25  C22 UNL     1      -1.265   4.967   0.979  1.00  0.00           C  
HETATM   26  C23 UNL     1      -1.823   5.022   2.290  1.00  0.00           C  
HETATM   27  C24 UNL     1      -1.102   4.881   3.427  1.00  0.00           C  
HETATM   28  C25 UNL     1       0.224   4.671   3.228  1.00  0.00           C  
HETATM   29  C26 UNL     1       0.851   4.604   1.962  1.00  0.00           C  
HETATM   30  C27 UNL     1       0.095   4.760   0.814  1.00  0.00           C  
HETATM   31  O4  UNL     1       0.629   4.725  -0.521  1.00  0.00           O  
HETATM   32  C28 UNL     1       2.320   4.265   2.196  1.00  0.00           C  
HETATM   33  C29 UNL     1       2.759   2.923   1.650  1.00  0.00           C  
HETATM   34  C30 UNL     1       1.553   2.309   1.173  1.00  0.00           C  
HETATM   35  C31 UNL     1       1.520   1.114   0.536  1.00  0.00           C  
HETATM   36  C32 UNL     1       2.715   0.516   0.379  1.00  0.00           C  
HETATM   37  C33 UNL     1       3.957   1.057   0.834  1.00  0.00           C  
HETATM   38  C34 UNL     1       3.977   2.288   1.481  1.00  0.00           C  
HETATM   39  O5  UNL     1       5.238   2.813   1.928  1.00  0.00           O  
HETATM   40  C35 UNL     1       4.989   0.028   0.500  1.00  0.00           C  
HETATM   41  C36 UNL     1       4.424  -1.413   0.438  1.00  0.00           C  
HETATM   42  C37 UNL     1       4.969  -1.997  -0.729  1.00  0.00           C  
HETATM   43  C38 UNL     1       4.652  -3.245  -1.179  1.00  0.00           C  
HETATM   44  C39 UNL     1       3.755  -3.902  -0.414  1.00  0.00           C  
HETATM   45  C40 UNL     1       3.183  -3.364   0.760  1.00  0.00           C  
HETATM   46  C41 UNL     1       3.515  -2.097   1.219  1.00  0.00           C  
HETATM   47  O6  UNL     1       2.932  -1.614   2.417  1.00  0.00           O  
HETATM   48  C42 UNL     1       2.110  -4.362   1.194  1.00  0.00           C  
HETATM   49  H1  UNL     1      -0.160  -1.541   0.203  1.00  0.00           H  
HETATM   50  H2  UNL     1       1.973  -6.597   0.002  1.00  0.00           H  
HETATM   51  H3  UNL     1       0.727  -7.347  -1.896  1.00  0.00           H  
HETATM   52  H4  UNL     1      -0.847  -5.845  -2.973  1.00  0.00           H  
HETATM   53  H5  UNL     1      -1.996  -4.332  -3.205  1.00  0.00           H  
HETATM   54  H6  UNL     1      -0.976  -3.060  -3.475  1.00  0.00           H  
HETATM   55  H7  UNL     1      -3.550  -4.714  -1.969  1.00  0.00           H  
HETATM   56  H8  UNL     1      -5.622  -4.040  -0.898  1.00  0.00           H  
HETATM   57  H9  UNL     1      -5.882  -1.679  -0.221  1.00  0.00           H  
HETATM   58  H10 UNL     1      -1.345   0.342  -1.696  1.00  0.00           H  
HETATM   59  H11 UNL     1      -4.939   0.054   0.624  1.00  0.00           H  
HETATM   60  H12 UNL     1      -5.602   0.296  -0.913  1.00  0.00           H  
HETATM   61  H13 UNL     1      -4.130   0.780  -2.649  1.00  0.00           H  
HETATM   62  H14 UNL     1      -3.230   2.756  -3.783  1.00  0.00           H  
HETATM   63  H15 UNL     1      -2.494   4.614  -2.444  1.00  0.00           H  
HETATM   64  H16 UNL     1      -3.727   2.001   2.270  1.00  0.00           H  
HETATM   65  H17 UNL     1      -3.287   5.680   0.502  1.00  0.00           H  
HETATM   66  H18 UNL     1      -2.304   5.729  -0.830  1.00  0.00           H  
HETATM   67  H19 UNL     1      -2.917   5.191   2.420  1.00  0.00           H  
HETATM   68  H20 UNL     1      -1.542   4.936   4.424  1.00  0.00           H  
HETATM   69  H21 UNL     1       0.824   4.552   4.165  1.00  0.00           H  
HETATM   70  H22 UNL     1       1.264   4.641  -1.106  1.00  0.00           H  
HETATM   71  H23 UNL     1       2.954   5.140   1.975  1.00  0.00           H  
HETATM   72  H24 UNL     1       2.498   4.254   3.333  1.00  0.00           H  
HETATM   73  H25 UNL     1       0.573   2.774   1.375  1.00  0.00           H  
HETATM   74  H26 UNL     1       0.583   0.687   0.179  1.00  0.00           H  
HETATM   75  H27 UNL     1       2.727  -0.452  -0.181  1.00  0.00           H  
HETATM   76  H28 UNL     1       5.718   3.426   2.326  1.00  0.00           H  
HETATM   77  H29 UNL     1       5.298   0.312  -0.600  1.00  0.00           H  
HETATM   78  H30 UNL     1       5.966  -0.028   0.944  1.00  0.00           H  
HETATM   79  H31 UNL     1       5.723  -1.446  -1.340  1.00  0.00           H  
HETATM   80  H32 UNL     1       5.096  -3.663  -2.080  1.00  0.00           H  
HETATM   81  H33 UNL     1       3.476  -4.930  -0.750  1.00  0.00           H  
HETATM   82  H34 UNL     1       2.800  -1.026   3.059  1.00  0.00           H  
HETATM   83  H35 UNL     1       2.687  -5.385   1.233  1.00  0.00           H  
HETATM   84  H36 UNL     1       1.749  -4.430   2.185  1.00  0.00           H  
CONECT    1    2   49
CONECT    2    3    3    7
CONECT    3    4   48
CONECT    4    5    5   50
CONECT    5    6   51
CONECT    6    7    7   52
CONECT    7    8
CONECT    8    9   53   54
CONECT    9   10   10   14
CONECT   10   11   55
CONECT   11   12   12   56
CONECT   12   13   57
CONECT   13   14   14   16
CONECT   14   15
CONECT   15   58
CONECT   16   17   59   60
CONECT   17   18   18   22
CONECT   18   19   61
CONECT   19   20   20   62
CONECT   20   21   63
CONECT   21   22   22   24
CONECT   22   23
CONECT   23   64
CONECT   24   25   65   66
CONECT   25   26   26   30
CONECT   26   27   67
CONECT   27   28   28   68
CONECT   28   29   69
CONECT   29   30   30   32
CONECT   30   31
CONECT   31   70
CONECT   32   33   71   72
CONECT   33   34   34   38
CONECT   34   35   73
CONECT   35   36   36   74
CONECT   36   37   75
CONECT   37   38   38   40
CONECT   38   39
CONECT   39   76
CONECT   40   41   77   78
CONECT   41   42   42   46
CONECT   42   43   79
CONECT   43   44   44   80
CONECT   44   45   81
CONECT   45   46   46   48
CONECT   46   47
CONECT   47   82
CONECT   48   83   84
END

HMDB0249558
     RDKit          3D
Calix[6]arene
 84 90  0  0  0  0  0  0  0  0999 V2000
    0.0400   -2.3607   -0.0120 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2079   -3.6461   -0.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1151   -4.5678    0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2708   -5.8477   -0.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5841   -6.3441   -1.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2864   -5.4582   -2.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4925   -4.1416   -1.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4761   -3.4739   -2.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6176   -2.7354   -1.9391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6614   -3.6317   -1.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8419   -3.3067   -1.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9363   -2.0076   -0.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9094   -1.0158   -0.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7430   -1.3793   -1.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6335   -0.5110   -1.8486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5403    0.2267   -0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9079    1.5485   -0.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8001    1.6390   -2.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3102    2.6999   -2.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9012    3.7357   -1.8983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9694    3.7325   -0.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4901    2.5976    0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5381    2.6296    1.6311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4299    5.0225    0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2649    4.9672    0.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8229    5.0223    2.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1019    4.8805    3.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2240    4.6712    3.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8513    4.6035    1.9622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0953    4.7599    0.8137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6290    4.7248   -0.5207 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3199    4.2653    2.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7593    2.9226    1.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5530    2.3087    1.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5203    1.1137    0.5358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7147    0.5164    0.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9570    1.0569    0.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9775    2.2875    1.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2381    2.8128    1.9285 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9885    0.0276    0.4999 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4238   -1.4126    0.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688   -1.9967   -0.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6523   -3.2450   -1.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7554   -3.9023   -0.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1827   -3.3641    0.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5151   -2.0967    1.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9318   -1.6141    2.4173 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1100   -4.3623    1.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1595   -1.5413    0.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9733   -6.5969    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7271   -7.3471   -1.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8471   -5.8449   -2.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9965   -4.3319   -3.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9759   -3.0600   -3.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5496   -4.7137   -1.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6216   -4.0404   -0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8816   -1.6789   -0.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3454    0.3418   -1.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9385    0.0536    0.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6016    0.2955   -0.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1302    0.7803   -2.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2297    2.7558   -3.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4937    4.6142   -2.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7273    2.0012    2.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2870    5.6798    0.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3037    5.7289   -0.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9166    5.1915    2.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5422    4.9360    4.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8240    4.5515    4.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2635    4.6408   -1.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9545    5.1398    1.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4977    4.2537    3.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5730    2.7736    1.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5830    0.6869    0.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7274   -0.4515   -0.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7182    3.4258    2.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2984    0.3123   -0.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9656   -0.0279    0.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7225   -1.4458   -1.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0965   -3.6630   -2.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4757   -4.9296   -0.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -1.0261    3.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6872   -5.3848    1.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7490   -4.4304    2.1845 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 37 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 45 48  1  0
  7  2  1  0
 14  9  1  0
 22 17  1  0
 30 25  1  0
 38 33  1  0
 46 41  1  0
 48  3  1  0
  1 49  1  0
  4 50  1  0
  5 51  1  0
  6 52  1  0
  8 53  1  0
  8 54  1  0
 10 55  1  0
 11 56  1  0
 12 57  1  0
 15 58  1  0
 16 59  1  0
 16 60  1  0
 18 61  1  0
 19 62  1  0
 20 63  1  0
 23 64  1  0
 24 65  1  0
 24 66  1  0
 26 67  1  0
 27 68  1  0
 28 69  1  0
 31 70  1  0
 32 71  1  0
 32 72  1  0
 34 73  1  0
 35 74  1  0
 36 75  1  0
 39 76  1  0
 40 77  1  0
 40 78  1  0
 42 79  1  0
 43 80  1  0
 44 81  1  0
 47 82  1  0
 48 83  1  0
 48 84  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Calix(6)arene	HMDB
Copper(I) calix(6)arene	HMDB
p-Sulfonatocalix(6)arene	HMDB

Chemical Formula

C₄₂H₃₆O₆

Average Molecular Weight

636.744

Monoisotopic Molecular Weight

636.251188879

IUPAC Name

heptacyclo[31.3.1.1^{3,7}.1^{9,13}.1^{15,19}.1^{21,25}.1^{27,31}]dotetraconta-1(37),3,5,7(42),9,11,13(41),15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaene-37,38,39,40,41,42-hexol

Traditional Name

heptacyclo[31.3.1.1^{3,7}.1^{9,13}.1^{15,19}.1^{21,25}.1^{27,31}]dotetraconta-1(37),3,5,7(42),9,11,13(41),15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaene-37,38,39,40,41,42-hexol

CAS Registry Number

Not Available

SMILES

OC1=C2CC3=CC=CC(CC4=CC=CC(CC5=C(O)C(CC6=C(O)C(CC7=C(O)C(CC1=CC=C2)=CC=C7)=CC=C6)=CC=C5)=C4O)=C3O

InChI Identifier

InChI=1S/C42H36O6/c43-37-25-7-1-8-26(37)20-28-10-3-12-30(39(28)45)22-32-14-5-16-34(41(32)47)24-36-18-6-17-35(42(36)48)23-33-15-4-13-31(40(33)46)21-29-11-2-9-27(19-25)38(29)44/h1-18,43-48H,19-24H2

InChI Key

JLSWUKWFQCVKCL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenols

Sub Class

1-hydroxy-4-unsubstituted benzenoids

Direct Parent

1-hydroxy-4-unsubstituted benzenoids

Alternative Parents

Substituents

1-hydroxy-4-unsubstituted benzenoid
Polyol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

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
logP	5.52	ALOGPS
logP	10.73	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	7.82	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	121.38 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	190.31 m³·mol⁻¹	ChemAxon
Polarizability	67.69 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	236.704	30932474
DeepCCS	[M-H]-	234.763	30932474
DeepCCS	[M-2H]-	268.005	30932474
DeepCCS	[M+Na]+	242.445	30932474
AllCCS	[M+H]+	251.2	32859911
AllCCS	[M+H-H2O]+	250.2	32859911
AllCCS	[M+NH4]+	252.1	32859911
AllCCS	[M+Na]+	252.4	32859911
AllCCS	[M-H]-	184.6	32859911
AllCCS	[M+Na-2H]-	185.1	32859911
AllCCS	[M+HCOO]-	185.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Calix[6]arene	OC1=C2CC3=CC=CC(CC4=CC=CC(CC5=C(O)C(CC6=C(O)C(CC7=C(O)C(CC1=CC=C2)=CC=C7)=CC=C6)=CC=C5)=C4O)=C3O	8120.4	Standard polar	33892256
Calix[6]arene	OC1=C2CC3=CC=CC(CC4=CC=CC(CC5=C(O)C(CC6=C(O)C(CC7=C(O)C(CC1=CC=C2)=CC=C7)=CC=C6)=CC=C5)=C4O)=C3O	5111.1	Standard non polar	33892256
Calix[6]arene	OC1=C2CC3=CC=CC(CC4=CC=CC(CC5=C(O)C(CC6=C(O)C(CC7=C(O)C(CC1=CC=C2)=CC=C7)=CC=C6)=CC=C5)=C4O)=C3O	6268.5	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 - Calix[6]arene GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calix[6]arene GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calix[6]arene GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calix[6]arene GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calix[6]arene GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calix[6]arene GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calix[6]arene GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calix[6]arene GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calix[6]arene GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calix[6]arene GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calix[6]arene GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	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 - Calix[6]arene 10V, Positive-QTOF	splash10-000i-0000009000-9f6971fcd64927416bbd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calix[6]arene 20V, Positive-QTOF	splash10-000i-0000009000-84fff0005f69a4673b7d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calix[6]arene 40V, Positive-QTOF	splash10-0f79-0000039000-67e39ec77de618073456	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calix[6]arene 10V, Negative-QTOF	splash10-000i-0000009000-53bcd95bed7b122055c7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calix[6]arene 20V, Negative-QTOF	splash10-000i-0000009000-53bcd95bed7b122055c7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calix[6]arene 40V, Negative-QTOF	splash10-014i-0000019000-ba5566f02492107aa640	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2007000

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

2724885

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Calix[6]arene (HMDB0249558)

MOL for HMDB0249558 (Calix[6]arene)

3D MOL for HMDB0249558 (Calix[6]arene)

3D SDF for HMDB0249558 (Calix[6]arene)

3D-SDF for HMDB0249558 (Calix[6]arene)

PDB for HMDB0249558 (Calix[6]arene)

3D PDB for HMDB0249558 (Calix[6]arene)

SMILES for HMDB0249558 (Calix[6]arene)

INCHI for HMDB0249558 (Calix[6]arene)

Structure for HMDB0249558 (Calix[6]arene)

3D Structure for HMDB0249558 (Calix[6]arene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra