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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:26:14 UTC

Update Date

2021-09-26 23:02:58 UTC

HMDB ID

HMDB0251132

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Congressane

Description

Congressane, also known as diadamantane, belongs to the class of organic compounds known as polycyclic hydrocarbons. These are polycyclic organic compounds made up only of carbon and hydrogen atoms. Based on a literature review very few articles have been published on Congressane. This compound has been identified in human blood as reported by (PMID: 31557052 ). Congressane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Congressane 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

HMDB0251132
     RDKit          3D
Congressane
 34 38  0  0  0  0  0  0  0  0999 V2000
    1.5323   -1.5620    0.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2406   -0.3347    0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8980    0.9094    0.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4062    1.0482    0.8687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2957   -0.1815    1.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7757    0.1364    1.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2461    0.3384    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9158   -0.8591   -0.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4091   -1.0702   -0.9208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0326   -1.3398    0.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3234    0.1312   -1.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7919   -0.1316   -1.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0599    1.3088   -0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5507    1.5318   -0.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8715   -2.4267    0.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7554   -1.6266    1.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3141   -0.4994    0.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3147    0.9165    1.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3015    1.7725    0.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0511    1.9027    1.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0948   -0.4292    2.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3515   -0.6151    1.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8468    1.1500    1.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3471    0.4670   -0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3195   -1.7628   -0.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3688   -0.7255   -1.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2206   -1.9571   -1.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5008   -2.2675    0.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0701    0.3833   -2.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4014    0.6719   -1.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0009   -1.0974   -1.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4678    2.2158   -0.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8208    2.4725   -0.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8395    1.5301   -1.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 10  1  1  0
 12  2  1  0
 13  4  1  0
 10  5  1  0
 14  7  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
 10 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 13 32  1  0
 14 33  1  0
 14 34  1  0
M  END

  Mrv1652309112110262D          

 14 18  0  0  0  0            999 V2000
    0.0412    0.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8858    0.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7260    1.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1247    0.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4421    0.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5711    0.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8742   -0.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7992   -0.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6926   -0.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2288   -0.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3897   -0.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5700   -0.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1816   -0.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
  2 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251132

> <DATABASE_NAME>
hmdb

> <SMILES>
C1C2CC3C4CC5CC(C14)C(C2)C3C5

> <INCHI_IDENTIFIER>
InChI=1S/C14H20/c1-7-2-12-10-4-8-5-11(9(1)10)13(3-7)14(12)6-8/h7-14H,1-6H2

> <INCHI_KEY>
ZICQBHNGXDOVJF-UHFFFAOYSA-N

> <FORMULA>
C14H20

> <MOLECULAR_WEIGHT>
188.314

> <EXACT_MASS>
188.156500644

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
22.400595392239637

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
pentacyclo[7.3.1.1^{4,12}.0^{2,7}.0^{6,11}]tetradecane

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
3.10866115

> <ALOGPS_LOGS>
-5.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
56.786

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.68e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentacyclo[7.3.1.1^{4,12}.0^{2,7}.0^{6,11}]tetradecane

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0251132
     RDKit          3D
Congressane
 34 38  0  0  0  0  0  0  0  0999 V2000
    1.5323   -1.5620    0.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2406   -0.3347    0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8980    0.9094    0.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4062    1.0482    0.8687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2957   -0.1815    1.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7757    0.1364    1.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2461    0.3384    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9158   -0.8591   -0.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4091   -1.0702   -0.9208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0326   -1.3398    0.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3234    0.1312   -1.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7919   -0.1316   -1.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0599    1.3088   -0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5507    1.5318   -0.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8715   -2.4267    0.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7554   -1.6266    1.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3141   -0.4994    0.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3147    0.9165    1.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3015    1.7725    0.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0511    1.9027    1.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0948   -0.4292    2.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3515   -0.6151    1.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8468    1.1500    1.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3471    0.4670   -0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3195   -1.7628   -0.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3688   -0.7255   -1.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2206   -1.9571   -1.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5008   -2.2675    0.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0701    0.3833   -2.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4014    0.6719   -1.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0009   -1.0974   -1.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4678    2.2158   -0.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8208    2.4725   -0.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8395    1.5301   -1.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 10  1  1  0
 12  2  1  0
 13  4  1  0
 10  5  1  0
 14  7  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
 10 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 13 32  1  0
 14 33  1  0
 14 34  1  0
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       0.077   1.480   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.653   1.474   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.222   1.966   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.966   0.348   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.692   0.953   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.066   0.265   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.632  -1.248   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.359  -0.775   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.026  -0.128   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.417   1.399   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.027  -1.346   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.461  -1.347   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.931  -1.865   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.206  -0.228   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   14                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   12                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8   13                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9    5                                                       
CONECT   11    9   12                                                       
CONECT   12   11    4   13                                                  
CONECT   13   12    7   14                                                  
CONECT   14   13    2                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   36    0
END

COMPND    HMDB0251132
HETATM    1  C1  UNL     1       1.532  -1.562   0.593  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.241  -0.335   0.071  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.898   0.909   0.857  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.406   1.048   0.869  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.296  -0.182   1.393  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.776   0.136   1.426  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.246   0.338   0.010  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.916  -0.859  -0.865  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.409  -1.070  -0.921  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.033  -1.340   0.500  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.323   0.131  -1.428  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.792  -0.132  -1.360  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.060   1.309  -0.550  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.551   1.532  -0.602  1.00  0.00           C  
HETATM   15  H1  UNL     1       1.872  -2.427   0.029  1.00  0.00           H  
HETATM   16  H2  UNL     1       1.755  -1.627   1.693  1.00  0.00           H  
HETATM   17  H3  UNL     1       3.314  -0.499   0.145  1.00  0.00           H  
HETATM   18  H4  UNL     1       2.315   0.916   1.871  1.00  0.00           H  
HETATM   19  H5  UNL     1       2.301   1.773   0.271  1.00  0.00           H  
HETATM   20  H6  UNL     1       0.051   1.903   1.495  1.00  0.00           H  
HETATM   21  H7  UNL     1       0.095  -0.429   2.409  1.00  0.00           H  
HETATM   22  H8  UNL     1      -2.351  -0.615   1.962  1.00  0.00           H  
HETATM   23  H9  UNL     1      -1.847   1.150   1.922  1.00  0.00           H  
HETATM   24  H10 UNL     1      -3.347   0.467  -0.010  1.00  0.00           H  
HETATM   25  H11 UNL     1      -2.319  -1.763  -0.327  1.00  0.00           H  
HETATM   26  H12 UNL     1      -2.369  -0.725  -1.848  1.00  0.00           H  
HETATM   27  H13 UNL     1      -0.221  -1.957  -1.551  1.00  0.00           H  
HETATM   28  H14 UNL     1      -0.501  -2.267   0.821  1.00  0.00           H  
HETATM   29  H15 UNL     1       0.070   0.383  -2.476  1.00  0.00           H  
HETATM   30  H16 UNL     1       2.401   0.672  -1.819  1.00  0.00           H  
HETATM   31  H17 UNL     1       2.001  -1.097  -1.888  1.00  0.00           H  
HETATM   32  H18 UNL     1       0.468   2.216  -0.897  1.00  0.00           H  
HETATM   33  H19 UNL     1      -1.821   2.472  -0.106  1.00  0.00           H  
HETATM   34  H20 UNL     1      -1.839   1.530  -1.690  1.00  0.00           H  
CONECT    1    2   10   15   16
CONECT    2    3   12   17
CONECT    3    4   18   19
CONECT    4    5   13   20
CONECT    5    6   10   21
CONECT    6    7   22   23
CONECT    7    8   14   24
CONECT    8    9   25   26
CONECT    9   10   11   27
CONECT   10   28
CONECT   11   12   13   29
CONECT   12   30   31
CONECT   13   14   32
CONECT   14   33   34
END

HMDB0251132
     RDKit          3D
Congressane
 34 38  0  0  0  0  0  0  0  0999 V2000
    1.5323   -1.5620    0.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2406   -0.3347    0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8980    0.9094    0.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4062    1.0482    0.8687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2957   -0.1815    1.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7757    0.1364    1.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2461    0.3384    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9158   -0.8591   -0.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4091   -1.0702   -0.9208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0326   -1.3398    0.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3234    0.1312   -1.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7919   -0.1316   -1.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0599    1.3088   -0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5507    1.5318   -0.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8715   -2.4267    0.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7554   -1.6266    1.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3141   -0.4994    0.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3147    0.9165    1.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3015    1.7725    0.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0511    1.9027    1.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0948   -0.4292    2.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3515   -0.6151    1.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8468    1.1500    1.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3471    0.4670   -0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3195   -1.7628   -0.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3688   -0.7255   -1.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2206   -1.9571   -1.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5008   -2.2675    0.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0701    0.3833   -2.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4014    0.6719   -1.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0009   -1.0974   -1.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4678    2.2158   -0.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8208    2.4725   -0.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8395    1.5301   -1.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 10  1  1  0
 12  2  1  0
 13  4  1  0
 10  5  1  0
 14  7  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
 10 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 13 32  1  0
 14 33  1  0
 14 34  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Decahydro-3,5,1,7-(1,2,3,4)butanetetraylnaphthalene	ChEBI
Diadamantane	ChEBI
Adamantane	HMDB
Diamantane	HMDB

Chemical Formula

C₁₄H₂₀

Average Molecular Weight

188.314

Monoisotopic Molecular Weight

188.156500644

IUPAC Name

pentacyclo[7.3.1.1^{4,12}.0^{2,7}.0^{6,11}]tetradecane

Traditional Name

pentacyclo[7.3.1.1^{4,12}.0^{2,7}.0^{6,11}]tetradecane

CAS Registry Number

Not Available

SMILES

C1C2CC3C4CC5CC(C14)C(C2)C3C5

InChI Identifier

InChI=1S/C14H20/c1-7-2-12-10-4-8-5-11(9(1)10)13(3-7)14(12)6-8/h7-14H,1-6H2

InChI Key

ZICQBHNGXDOVJF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as polycyclic hydrocarbons. These are polycyclic organic compounds made up only of carbon and hydrogen atoms.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Polycyclic hydrocarbons

Sub Class

Not Available

Direct Parent

Polycyclic hydrocarbons

Alternative Parents

Saturated hydrocarbons

Substituents

Polycyclic hydrocarbon
Saturated hydrocarbon
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

polycyclic cage (CHEBI:38223 )
polycyclic alkane (CHEBI:38223 )

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	3.7	ALOGPS
logP	3.11	ChemAxon
logS	-5.4	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	56.79 m³·mol⁻¹	ChemAxon
Polarizability	22.4 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	189.022	30932474
DeepCCS	[M+Na]+	163.629	30932474
AllCCS	[M+H]+	142.5	32859911
AllCCS	[M+H-H2O]+	138.8	32859911
AllCCS	[M+NH4]+	146.0	32859911
AllCCS	[M+Na]+	147.0	32859911
AllCCS	[M-H]-	152.8	32859911
AllCCS	[M+Na-2H]-	152.4	32859911
AllCCS	[M+HCOO]-	152.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Congressane	C1C2CC3C4CC5CC(C14)C(C2)C3C5	1920.3	Standard polar	33892256
Congressane	C1C2CC3C4CC5CC(C14)C(C2)C3C5	1626.2	Standard non polar	33892256
Congressane	C1C2CC3C4CC5CC(C14)C(C2)C3C5	1546.2	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 - Congressane GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-0900000000-3840406a06c950bf72cf	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Congressane 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 - Congressane 10V, Positive-QTOF	splash10-000i-0900000000-c9d0cc48a3069cc74741	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Congressane 20V, Positive-QTOF	splash10-000i-0900000000-c9d0cc48a3069cc74741	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Congressane 40V, Positive-QTOF	splash10-000i-0900000000-c9d0cc48a3069cc74741	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Congressane 10V, Negative-QTOF	splash10-000i-0900000000-2b45de21d3a595a05188	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Congressane 20V, Negative-QTOF	splash10-000i-0900000000-2b45de21d3a595a05188	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Congressane 40V, Negative-QTOF	splash10-000i-0900000000-2b45de21d3a595a05188	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

109769

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Diamantane

METLIN ID

Not Available

PubChem Compound

123154

PDB ID

Not Available

ChEBI ID

38223

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 Congressane (HMDB0251132)

MOL for HMDB0251132 (Congressane)

3D MOL for HMDB0251132 (Congressane)

3D SDF for HMDB0251132 (Congressane)

3D-SDF for HMDB0251132 (Congressane)

PDB for HMDB0251132 (Congressane)

3D PDB for HMDB0251132 (Congressane)

SMILES for HMDB0251132 (Congressane)

INCHI for HMDB0251132 (Congressane)

Structure for HMDB0251132 (Congressane)

3D Structure for HMDB0251132 (Congressane)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra