Hmdb loader

Showing metabocard for Hexylbenzene (HMDB0061815)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...Show more...Show more...
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2014-10-08 15:55:07 UTC
Update Date2022-03-07 03:17:47 UTC
HMDB IDHMDB0061815
Secondary Accession Numbers
  • HMDB61815
Metabolite Identification
Common NameHexylbenzene
DescriptionHexylbenzene 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. Hexylbenzene is possibly neutral.
Structure
Data?1563866234
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0061815 (Hexylbenzene)

  Mrv0541 10081412312D          

 12 12  0  0  0  0            999 V2000
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  2  0  0  0  0
 12  9  1  0  0  0  0
 12 10  2  0  0  0  0
 12 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0061815 (Hexylbenzene)

HMDB0061815
     RDKit          3D
Hexylbenzene
 30 30  0  0  0  0  0  0  0  0999 V2000
    5.0706    0.0196    0.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8391   -0.1190   -0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5622    0.0551    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4172   -0.1065   -0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0692    0.0354    0.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9694   -0.1562   -0.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3444   -0.0318   -0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0076    1.1869   -0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2804    1.3097    0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8966    0.1666    0.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2701   -1.0663    0.7577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0029   -1.1495    0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6459   -0.9251    0.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7631    0.8240    0.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8734    0.2706    1.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8832    0.6639   -1.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7749   -1.0871   -0.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5449   -0.6806    1.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5197    1.0654    1.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5162    0.6357   -1.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4795   -1.1056   -0.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0565   -0.8053    1.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0673    0.9918    0.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8698    0.6401   -1.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8100   -1.1163   -1.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4566    2.0418   -0.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7537    2.2832    0.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8990    0.2394    1.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7797   -1.9581    1.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4948   -2.1216    0.1944 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  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  8 26  1  0
  9 27  1  0
 10 28  1  0
 11 29  1  0
 12 30  1  0
M  END
Download

3D SDF for HMDB0061815 (Hexylbenzene)

  Mrv0541 10081412312D          

 12 12  0  0  0  0            999 V2000
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  2  0  0  0  0
 12  9  1  0  0  0  0
 12 10  2  0  0  0  0
 12 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061815

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H18/c1-2-3-4-6-9-12-10-7-5-8-11-12/h5,7-8,10-11H,2-4,6,9H2,1H3

> <INCHI_KEY>
LTEQMZWBSYACLV-UHFFFAOYSA-N

> <FORMULA>
C12H18

> <MOLECULAR_WEIGHT>
162.2713

> <EXACT_MASS>
162.140850576

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
21.19156641324568

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
hexylbenzene

> <ALOGPS_LOGP>
5.27

> <JCHEM_LOGP>
4.7095105303333336

> <ALOGPS_LOGS>
-5.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
54.10420000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.13e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-hexylbenzene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0061815 (Hexylbenzene)

HMDB0061815
     RDKit          3D
Hexylbenzene
 30 30  0  0  0  0  0  0  0  0999 V2000
    5.0706    0.0196    0.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8391   -0.1190   -0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5622    0.0551    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4172   -0.1065   -0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0692    0.0354    0.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9694   -0.1562   -0.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3444   -0.0318   -0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0076    1.1869   -0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2804    1.3097    0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8966    0.1666    0.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2701   -1.0663    0.7577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0029   -1.1495    0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6459   -0.9251    0.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7631    0.8240    0.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8734    0.2706    1.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8832    0.6639   -1.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7749   -1.0871   -0.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5449   -0.6806    1.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5197    1.0654    1.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5162    0.6357   -1.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4795   -1.1056   -0.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0565   -0.8053    1.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0673    0.9918    0.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8698    0.6401   -1.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8100   -1.1163   -1.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4566    2.0418   -0.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7537    2.2832    0.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8990    0.2394    1.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7797   -1.9581    1.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4948   -2.1216    0.1944 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  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  8 26  1  0
  9 27  1  0
 10 28  1  0
 11 29  1  0
 12 30  1  0
M  END
Download

PDB for HMDB0061815 (Hexylbenzene)

HEADER    PROTEIN                                 08-OCT-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-OCT-14         0                                  
HETATM    1  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.004   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.670   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.670   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    6                                                       
CONECT    5    7    8                                                       
CONECT    6    4    9                                                       
CONECT    7    5   10                                                       
CONECT    8    5   11                                                       
CONECT    9    6   12                                                       
CONECT   10    7   12                                                       
CONECT   11    8   12                                                       
CONECT   12    9   10   11                                                  
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
Download

3D PDB for HMDB0061815 (Hexylbenzene)

COMPND    HMDB0061815
HETATM    1  C1  UNL     1       5.071   0.020   0.620  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.839  -0.119  -0.223  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.562   0.055   0.612  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.417  -0.106  -0.348  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.069   0.035   0.308  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.969  -0.156  -0.805  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.344  -0.032  -0.245  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.008   1.187  -0.182  1.00  0.00           C  
HETATM    9  C9  UNL     1      -4.280   1.310   0.335  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.897   0.167   0.802  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.270  -1.066   0.758  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.003  -1.150   0.235  1.00  0.00           C  
HETATM   13  H1  UNL     1       5.646  -0.925   0.538  1.00  0.00           H  
HETATM   14  H2  UNL     1       5.763   0.824   0.233  1.00  0.00           H  
HETATM   15  H3  UNL     1       4.873   0.271   1.673  1.00  0.00           H  
HETATM   16  H4  UNL     1       3.883   0.664  -1.007  1.00  0.00           H  
HETATM   17  H5  UNL     1       3.775  -1.087  -0.755  1.00  0.00           H  
HETATM   18  H6  UNL     1       2.545  -0.681   1.417  1.00  0.00           H  
HETATM   19  H7  UNL     1       2.520   1.065   1.047  1.00  0.00           H  
HETATM   20  H8  UNL     1       1.516   0.636  -1.164  1.00  0.00           H  
HETATM   21  H9  UNL     1       1.480  -1.106  -0.813  1.00  0.00           H  
HETATM   22  H10 UNL     1      -0.057  -0.805   1.020  1.00  0.00           H  
HETATM   23  H11 UNL     1      -0.067   0.992   0.820  1.00  0.00           H  
HETATM   24  H12 UNL     1      -0.870   0.640  -1.572  1.00  0.00           H  
HETATM   25  H13 UNL     1      -0.810  -1.116  -1.329  1.00  0.00           H  
HETATM   26  H14 UNL     1      -2.457   2.042  -0.570  1.00  0.00           H  
HETATM   27  H15 UNL     1      -4.754   2.283   0.361  1.00  0.00           H  
HETATM   28  H16 UNL     1      -5.899   0.239   1.214  1.00  0.00           H  
HETATM   29  H17 UNL     1      -4.780  -1.958   1.134  1.00  0.00           H  
HETATM   30  H18 UNL     1      -2.495  -2.122   0.194  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16   17
CONECT    3    4   18   19
CONECT    4    5   20   21
CONECT    5    6   22   23
CONECT    6    7   24   25
CONECT    7    8    8   12
CONECT    8    9   26
CONECT    9   10   10   27
CONECT   10   11   28
CONECT   11   12   12   29
CONECT   12   30
END
Download

SMILES for HMDB0061815 (Hexylbenzene)

CCCCCCC1=CC=CC=C1
Download

INCHI for HMDB0061815 (Hexylbenzene)

InChI=1S/C12H18/c1-2-3-4-6-9-12-10-7-5-8-11-12/h5,7-8,10-11H,2-4,6,9H2,1H3
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
N-HexylbenzeneHMDB
Chemical FormulaC12H18
Average Molecular Weight162.2713
Monoisotopic Molecular Weight162.140850576
IUPAC Namehexylbenzene
Traditional NameN-hexylbenzene
CAS Registry NumberNot Available
SMILES
CCCCCCC1=CC=CC=C1
InChI Identifier
InChI=1S/C12H18/c1-2-3-4-6-9-12-10-7-5-8-11-12/h5,7-8,10-11H,2-4,6,9H2,1H3
InChI KeyLTEQMZWBSYACLV-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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • Aromatic hydrocarbon
  • Unsaturated hydrocarbon
  • Hydrocarbon
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14109
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References