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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:24:35 UTC

Update Date

2022-11-23 21:48:33 UTC

HMDB ID

HMDB0248944

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Bencyclane

Description

BENCYCLANE, also known as fluxema or fludilat, belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Based on a literature review a significant number of articles have been published on BENCYCLANE. This compound has been identified in human blood as reported by (PMID: 31557052 ). Bencyclane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Bencyclane 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

HMDB0248944
     RDKit          3D
BENCYCLANE
 52 53  0  0  0  0  0  0  0  0999 V2000
    6.2305    0.3332   -1.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3126   -0.3035   -0.1098 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6296    0.1267    1.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9736    0.1153   -0.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9383   -0.5021    0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5742    0.0231   -0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6542   -0.5357    0.7154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7044   -0.2568    0.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8545    1.2348    0.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2020    1.7598    0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5736    2.1217   -1.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8271    2.6289   -1.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7383    2.7789   -0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3741    2.4186    0.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1201    1.9131    1.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4540   -1.0064    1.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7859   -1.5500    1.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7058   -2.8882    0.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2442   -2.7280   -1.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1448   -1.2635   -1.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8316   -0.7508   -0.9982 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7980    1.3225   -1.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1755    0.4904   -0.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3487   -0.3141   -1.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6907    0.4405    1.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4883   -0.6791    1.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0071    1.0082    1.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7343   -0.2044   -1.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8691    1.2167   -0.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9565   -1.5943    0.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0281   -0.1087    1.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5211   -0.2606   -1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6927    1.1315   -0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4976    1.6440    1.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1235    1.6664   -0.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9099    2.0343   -1.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1124    2.9109   -2.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7428    3.1820   -0.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0871    2.5323    1.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8686    1.6384    2.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5326   -0.3408    2.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8437   -1.8754    1.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2288   -1.8630    2.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5336   -0.8746    0.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7202   -3.3523    0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0526   -3.5477    0.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2139   -3.1350   -1.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8552   -3.3056   -1.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0318   -0.6939   -1.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1177   -1.3126   -2.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0629   -1.5352   -1.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5277    0.1100   -1.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  8 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21  8  1  0
 15 10  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  9 34  1  0
  9 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  0
 21 52  1  0
M  END


  Mrv1572004221603142D          

 21 22  0  0  0  0            999 V2000
    4.3304    1.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0449    0.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9475    2.9231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2556    3.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5333   -0.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6195    0.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7796   -0.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0276    2.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4729    3.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4738    1.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9521    0.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1122   -0.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4355    1.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1888    2.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7593    1.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1883    1.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5310    0.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1984    0.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6172    1.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0449    1.2195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9027    1.2195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 10  1  0  0  0  0
 18 11  2  0  0  0  0
 18 12  1  0  0  0  0
 18 17  1  0  0  0  0
 19 13  1  0  0  0  0
 19 14  1  0  0  0  0
 19 17  1  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20 15  1  0  0  0  0
 21 16  1  0  0  0  0
 21 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248944

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C)CCCOC1(CC2=CC=CC=C2)CCCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C19H31NO/c1-20(2)15-10-16-21-19(13-8-3-4-9-14-19)17-18-11-6-5-7-12-18/h5-7,11-12H,3-4,8-10,13-17H2,1-2H3

> <INCHI_KEY>
FYJJXENSONZJRG-UHFFFAOYSA-N

> <FORMULA>
C19H31NO

> <MOLECULAR_WEIGHT>
289.463

> <EXACT_MASS>
289.240564622

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
35.87942984386172

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{3-[(1-benzylcycloheptyl)oxy]propyl}dimethylamine

> <ALOGPS_LOGP>
5.07

> <JCHEM_LOGP>
4.383895929

> <ALOGPS_LOGS>
-5.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.457462682242033

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
90.76939999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.61e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bencyclane

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0248944
     RDKit          3D
BENCYCLANE
 52 53  0  0  0  0  0  0  0  0999 V2000
    6.2305    0.3332   -1.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3126   -0.3035   -0.1098 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6296    0.1267    1.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9736    0.1153   -0.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9383   -0.5021    0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5742    0.0231   -0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6542   -0.5357    0.7154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7044   -0.2568    0.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8545    1.2348    0.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2020    1.7598    0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5736    2.1217   -1.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8271    2.6289   -1.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7383    2.7789   -0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3741    2.4186    0.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1201    1.9131    1.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4540   -1.0064    1.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7859   -1.5500    1.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7058   -2.8882    0.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2442   -2.7280   -1.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1448   -1.2635   -1.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8316   -0.7508   -0.9982 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7980    1.3225   -1.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1755    0.4904   -0.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3487   -0.3141   -1.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6907    0.4405    1.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4883   -0.6791    1.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0071    1.0082    1.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7343   -0.2044   -1.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8691    1.2167   -0.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9565   -1.5943    0.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0281   -0.1087    1.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5211   -0.2606   -1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6927    1.1315   -0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4976    1.6440    1.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1235    1.6664   -0.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9099    2.0343   -1.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1124    2.9109   -2.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7428    3.1820   -0.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0871    2.5323    1.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8686    1.6384    2.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5326   -0.3408    2.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8437   -1.8754    1.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2288   -1.8630    2.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5336   -0.8746    0.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7202   -3.3523    0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0526   -3.5477    0.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2139   -3.1350   -1.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8552   -3.3056   -1.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0318   -0.6939   -1.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1177   -1.3126   -2.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0629   -1.5352   -1.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5277    0.1100   -1.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  8 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21  8  1  0
 15 10  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  9 34  1  0
  9 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  0
 21 52  1  0
M  END

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0       8.083   3.046   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.417   0.736   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.569   5.456   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.277   6.295   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      19.662  -1.201   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      19.823   0.331   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.255  -1.827   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.718   3.924   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.816   5.808   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.084   2.276   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.577   1.236   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.009  -0.922   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.613   2.851   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.286   4.363   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.751   3.046   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.418   3.046   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.924   1.515   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.170   0.610   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.085   3.046   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       9.417   2.276   0.000  0.00  0.00           N+0
HETATM   21  O   UNK     0      14.752   2.276   0.000  0.00  0.00           O+0
CONECT    1   20                                                            
CONECT    2   20                                                            
CONECT    3    4    8                                                       
CONECT    4    3    9                                                       
CONECT    5    6    7                                                       
CONECT    6    5   11                                                       
CONECT    7    5   12                                                       
CONECT    8    3   13                                                       
CONECT    9    4   14                                                       
CONECT   10   15   16                                                       
CONECT   11    6   18                                                       
CONECT   12    7   18                                                       
CONECT   13    8   19                                                       
CONECT   14    9   19                                                       
CONECT   15   10   20                                                       
CONECT   16   10   21                                                       
CONECT   17   18   19                                                       
CONECT   18   11   12   17                                                  
CONECT   19   13   14   17   21                                             
CONECT   20    1    2   15                                                  
CONECT   21   16   19                                                       
MASTER        0    0    0    0    0    0    0    0   21    0   44    0
END

COMPND    HMDB0248944
HETATM    1  C1  UNL     1       6.230   0.333  -1.036  1.00  0.00           C  
HETATM    2  N1  UNL     1       5.313  -0.303  -0.110  1.00  0.00           N  
HETATM    3  C2  UNL     1       5.630   0.127   1.223  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.974   0.115  -0.500  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.938  -0.502   0.415  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.574   0.023  -0.110  1.00  0.00           C  
HETATM    7  O1  UNL     1       0.654  -0.536   0.715  1.00  0.00           O  
HETATM    8  C6  UNL     1      -0.704  -0.257   0.409  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.855   1.235   0.501  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.202   1.760   0.244  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.574   2.122  -1.029  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.827   2.629  -1.319  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.738   2.779  -0.303  1.00  0.00           C  
HETATM   14  C12 UNL     1      -4.374   2.419   0.977  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.120   1.913   1.257  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.454  -1.006   1.446  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.786  -1.550   1.125  1.00  0.00           C  
HETATM   18  C16 UNL     1      -2.706  -2.888   0.387  1.00  0.00           C  
HETATM   19  C17 UNL     1      -2.244  -2.728  -1.020  1.00  0.00           C  
HETATM   20  C18 UNL     1      -2.145  -1.264  -1.431  1.00  0.00           C  
HETATM   21  C19 UNL     1      -0.832  -0.751  -0.998  1.00  0.00           C  
HETATM   22  H1  UNL     1       5.798   1.322  -1.297  1.00  0.00           H  
HETATM   23  H2  UNL     1       7.176   0.490  -0.499  1.00  0.00           H  
HETATM   24  H3  UNL     1       6.349  -0.314  -1.918  1.00  0.00           H  
HETATM   25  H4  UNL     1       6.691   0.441   1.243  1.00  0.00           H  
HETATM   26  H5  UNL     1       5.488  -0.679   1.979  1.00  0.00           H  
HETATM   27  H6  UNL     1       5.007   1.008   1.486  1.00  0.00           H  
HETATM   28  H7  UNL     1       3.734  -0.204  -1.534  1.00  0.00           H  
HETATM   29  H8  UNL     1       3.869   1.217  -0.422  1.00  0.00           H  
HETATM   30  H9  UNL     1       2.957  -1.594   0.427  1.00  0.00           H  
HETATM   31  H10 UNL     1       3.028  -0.109   1.429  1.00  0.00           H  
HETATM   32  H11 UNL     1       1.521  -0.261  -1.177  1.00  0.00           H  
HETATM   33  H12 UNL     1       1.693   1.131  -0.005  1.00  0.00           H  
HETATM   34  H13 UNL     1      -0.498   1.644   1.468  1.00  0.00           H  
HETATM   35  H14 UNL     1      -0.124   1.666  -0.261  1.00  0.00           H  
HETATM   36  H15 UNL     1      -1.910   2.034  -1.878  1.00  0.00           H  
HETATM   37  H16 UNL     1      -4.112   2.911  -2.321  1.00  0.00           H  
HETATM   38  H17 UNL     1      -5.743   3.182  -0.517  1.00  0.00           H  
HETATM   39  H18 UNL     1      -5.087   2.532   1.793  1.00  0.00           H  
HETATM   40  H19 UNL     1      -2.869   1.638   2.295  1.00  0.00           H  
HETATM   41  H20 UNL     1      -1.533  -0.341   2.347  1.00  0.00           H  
HETATM   42  H21 UNL     1      -0.844  -1.875   1.842  1.00  0.00           H  
HETATM   43  H22 UNL     1      -3.229  -1.863   2.129  1.00  0.00           H  
HETATM   44  H23 UNL     1      -3.534  -0.875   0.723  1.00  0.00           H  
HETATM   45  H24 UNL     1      -3.720  -3.352   0.370  1.00  0.00           H  
HETATM   46  H25 UNL     1      -2.053  -3.548   0.997  1.00  0.00           H  
HETATM   47  H26 UNL     1      -1.214  -3.135  -1.093  1.00  0.00           H  
HETATM   48  H27 UNL     1      -2.855  -3.306  -1.758  1.00  0.00           H  
HETATM   49  H28 UNL     1      -3.032  -0.694  -1.202  1.00  0.00           H  
HETATM   50  H29 UNL     1      -2.118  -1.313  -2.566  1.00  0.00           H  
HETATM   51  H30 UNL     1      -0.063  -1.535  -1.257  1.00  0.00           H  
HETATM   52  H31 UNL     1      -0.528   0.110  -1.664  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3    4
CONECT    3   25   26   27
CONECT    4    5   28   29
CONECT    5    6   30   31
CONECT    6    7   32   33
CONECT    7    8
CONECT    8    9   16   21
CONECT    9   10   34   35
CONECT   10   11   11   15
CONECT   11   12   36
CONECT   12   13   13   37
CONECT   13   14   38
CONECT   14   15   15   39
CONECT   15   40
CONECT   16   17   41   42
CONECT   17   18   43   44
CONECT   18   19   45   46
CONECT   19   20   47   48
CONECT   20   21   49   50
CONECT   21   51   52
END

HMDB0248944
     RDKit          3D
BENCYCLANE
 52 53  0  0  0  0  0  0  0  0999 V2000
    6.2305    0.3332   -1.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3126   -0.3035   -0.1098 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6296    0.1267    1.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9736    0.1153   -0.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9383   -0.5021    0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5742    0.0231   -0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6542   -0.5357    0.7154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7044   -0.2568    0.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8545    1.2348    0.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2020    1.7598    0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5736    2.1217   -1.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8271    2.6289   -1.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7383    2.7789   -0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3741    2.4186    0.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1201    1.9131    1.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4540   -1.0064    1.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7859   -1.5500    1.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7058   -2.8882    0.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2442   -2.7280   -1.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1448   -1.2635   -1.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8316   -0.7508   -0.9982 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7980    1.3225   -1.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1755    0.4904   -0.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3487   -0.3141   -1.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6907    0.4405    1.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4883   -0.6791    1.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0071    1.0082    1.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7343   -0.2044   -1.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8691    1.2167   -0.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9565   -1.5943    0.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0281   -0.1087    1.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5211   -0.2606   -1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6927    1.1315   -0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4976    1.6440    1.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1235    1.6664   -0.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9099    2.0343   -1.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1124    2.9109   -2.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7428    3.1820   -0.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0871    2.5323    1.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8686    1.6384    2.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5326   -0.3408    2.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8437   -1.8754    1.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2288   -1.8630    2.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5336   -0.8746    0.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7202   -3.3523    0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0526   -3.5477    0.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2139   -3.1350   -1.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8552   -3.3056   -1.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0318   -0.6939   -1.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1177   -1.3126   -2.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0629   -1.5352   -1.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5277    0.1100   -1.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  8 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21  8  1  0
 15 10  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  9 34  1  0
  9 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  0
 21 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Andreu brand OF bencyclane acefyllinate and fumarate	HMDB
Fluxema	HMDB
Bencyclane fumarate	HMDB
Fludilat	HMDB
Halidor	HMDB
Dilangio compositu	HMDB
Rovi brand OF bencyclane fumarate	HMDB
Thiemann brand OF bencyclane fumarate	HMDB
Compositu, dilangio	HMDB
Desoblit	HMDB
Fumarate, bencyclane	HMDB
Elmuquimica brand OF bencyclane fumarate	HMDB

Chemical Formula

C₁₉H₃₁NO

Average Molecular Weight

289.463

Monoisotopic Molecular Weight

289.240564622

IUPAC Name

{3-[(1-benzylcycloheptyl)oxy]propyl}dimethylamine

Traditional Name

bencyclane

CAS Registry Number

Not Available

SMILES

CN(C)CCCOC1(CC2=CC=CC=C2)CCCCCC1

InChI Identifier

InChI=1S/C19H31NO/c1-20(2)15-10-16-21-19(13-8-3-4-9-14-19)17-18-11-6-5-7-12-18/h5-7,11-12H,3-4,8-10,13-17H2,1-2H3

InChI Key

FYJJXENSONZJRG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
Tertiary aliphatic amine
Tertiary amine
Ether
Dialkyl ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	5.07	ALOGPS
logP	4.38	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Basic)	9.46	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	12.47 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	90.77 m³·mol⁻¹	ChemAxon
Polarizability	35.88 Å³	ChemAxon
Number of Rings	2	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+H]+	170.469	30932474
DeepCCS	[M-H]-	168.111	30932474
DeepCCS	[M-2H]-	201.09	30932474
DeepCCS	[M+Na]+	176.562	30932474
AllCCS	[M+H]+	173.4	32859911
AllCCS	[M+H-H2O]+	170.2	32859911
AllCCS	[M+NH4]+	176.4	32859911
AllCCS	[M+Na]+	177.3	32859911
AllCCS	[M-H]-	177.7	32859911
AllCCS	[M+Na-2H]-	178.4	32859911
AllCCS	[M+HCOO]-	179.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
BENCYCLANE	CN(C)CCCOC1(CC2=CC=CC=C2)CCCCCC1	2595.3	Standard polar	33892256
BENCYCLANE	CN(C)CCCOC1(CC2=CC=CC=C2)CCCCCC1	2160.8	Standard non polar	33892256
BENCYCLANE	CN(C)CCCOC1(CC2=CC=CC=C2)CCCCCC1	2052.7	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 - Bencyclane GC-MS (Non-derivatized) - 70eV, Positive	splash10-052f-9210000000-9ce8b0e381d797d95c32	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bencyclane 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 - Bencyclane 10V, Positive-QTOF	splash10-0006-4290000000-f0e49ae4c0a5989ef859	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bencyclane 20V, Positive-QTOF	splash10-000l-9560000000-e39e3ce8ac337a419e47	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bencyclane 40V, Positive-QTOF	splash10-000f-9100000000-d37642328d364b853fbd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bencyclane 10V, Negative-QTOF	splash10-000i-1190000000-628c92cdbf0d2d5ad810	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bencyclane 20V, Negative-QTOF	splash10-0udr-2490000000-e16ab4e1da25964f5f71	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bencyclane 40V, Negative-QTOF	splash10-004l-9820000000-ad616f66c3ea41e784ec	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bencyclane 10V, Positive-QTOF	splash10-000m-1910000000-e2b54f0d96658deb939b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bencyclane 20V, Positive-QTOF	splash10-0007-9400000000-d93fb5db5e363b063b81	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bencyclane 40V, Positive-QTOF	splash10-0006-9000000000-e55576139a4467138ed2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bencyclane 10V, Negative-QTOF	splash10-000i-0490000000-1729dd26ff74a759cb5e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bencyclane 20V, Negative-QTOF	splash10-000i-8390000000-6ebc2afc10ed43e1e8ec	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bencyclane 40V, Negative-QTOF	splash10-0mdm-2910000000-f731619e35d222cc88f1	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

DB13488

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2222

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Bencyclane

METLIN ID

Not Available

PubChem Compound

2312

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 Bencyclane (HMDB0248944)

MOL for HMDB0248944 (Bencyclane)

3D MOL for HMDB0248944 (Bencyclane)

3D SDF for HMDB0248944 (Bencyclane)

3D-SDF for HMDB0248944 (Bencyclane)

PDB for HMDB0248944 (Bencyclane)

3D PDB for HMDB0248944 (Bencyclane)

SMILES for HMDB0248944 (Bencyclane)

INCHI for HMDB0248944 (Bencyclane)

Structure for HMDB0248944 (Bencyclane)

3D Structure for HMDB0248944 (Bencyclane)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra