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Showing metabocard for (3-Methyl-2-butenyl)-benzene (HMDB0061808)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2014-10-08 15:54:59 UTC
Update Date2022-03-07 03:17:47 UTC
HMDB IDHMDB0061808
Secondary Accession Numbers
  • HMDB61808
Metabolite Identification
Common Name(3-Methyl-2-butenyl)-benzene
Description(3-Methyl-2-butenyl)-benzene 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 (3-Methyl-2-butenyl)-benzene is possibly neutral.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0061808 ((3-Methyl-2-butenyl)-benzene)

  Mrv0541 10081412302D          

 11 11  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  8  1  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  8  2  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0061808 ((3-Methyl-2-butenyl)-benzene)

HMDB0061808
     RDKit          3D
(3-Methyl-2-butenyl)-benzene
 25 25  0  0  0  0  0  0  0  0999 V2000
   -2.4967    1.1904    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2100   -0.2592    0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1149   -1.1608    0.8754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1361   -0.7620   -0.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2406    0.1669   -1.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1301    0.1252   -0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4772    0.9847    0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7252    0.9745    1.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6576    0.0643    0.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3529   -0.8213   -0.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0901   -0.7679   -1.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4465    1.4296    0.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6941    1.7985    0.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6068    1.4989   -1.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9352   -2.2201    0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1779   -0.9523    0.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9899   -0.9880    1.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9234   -1.8256   -0.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5893    1.2110   -1.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2017   -0.0912   -2.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7299    1.6819    0.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9763    1.6692    1.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    0.0448    1.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1031   -1.5248   -0.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8800   -1.4666   -1.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
M  END
Download

3D SDF for HMDB0061808 ((3-Methyl-2-butenyl)-benzene)

  Mrv0541 10081412302D          

 11 11  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  8  1  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  8  2  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061808

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H14/c1-10(2)8-9-11-6-4-3-5-7-11/h3-8H,9H2,1-2H3

> <INCHI_KEY>
XGADZHWYGCKKJF-UHFFFAOYSA-N

> <FORMULA>
C11H14

> <MOLECULAR_WEIGHT>
146.2289

> <EXACT_MASS>
146.109550448

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
18.324957474734532

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3-methylbut-2-en-1-yl)benzene

> <ALOGPS_LOGP>
4.32

> <JCHEM_LOGP>
3.701812815333333

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
50.3008

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3-methylbut-2-en-1-yl)benzene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0061808 ((3-Methyl-2-butenyl)-benzene)

HMDB0061808
     RDKit          3D
(3-Methyl-2-butenyl)-benzene
 25 25  0  0  0  0  0  0  0  0999 V2000
   -2.4967    1.1904    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2100   -0.2592    0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1149   -1.1608    0.8754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1361   -0.7620   -0.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2406    0.1669   -1.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1301    0.1252   -0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4772    0.9847    0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7252    0.9745    1.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6576    0.0643    0.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3529   -0.8213   -0.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0901   -0.7679   -1.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4465    1.4296    0.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6941    1.7985    0.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6068    1.4989   -1.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9352   -2.2201    0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1779   -0.9523    0.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9899   -0.9880    1.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9234   -1.8256   -0.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5893    1.2110   -1.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2017   -0.0912   -2.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7299    1.6819    0.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9763    1.6692    1.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    0.0448    1.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1031   -1.5248   -0.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8800   -1.4666   -1.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
M  END
Download

PDB for HMDB0061808 ((3-Methyl-2-butenyl)-benzene)

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      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
CONECT    1   10                                                            
CONECT    2   10                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4   11                                                       
CONECT    7    5   11                                                       
CONECT    8    9   10                                                       
CONECT    9    8   11                                                       
CONECT   10    1    2    8                                                  
CONECT   11    6    7    9                                                  
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0061808 ((3-Methyl-2-butenyl)-benzene)

COMPND    HMDB0061808
HETATM    1  C1  UNL     1      -2.497   1.190   0.019  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.210  -0.259   0.125  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.115  -1.161   0.875  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.136  -0.762  -0.453  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.241   0.167  -1.203  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.130   0.125  -0.580  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.477   0.985   0.443  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.725   0.975   1.037  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.658   0.064   0.584  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.353  -0.821  -0.444  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.090  -0.768  -1.003  1.00  0.00           C  
HETATM   12  H1  UNL     1      -3.447   1.430   0.580  1.00  0.00           H  
HETATM   13  H2  UNL     1      -1.694   1.799   0.517  1.00  0.00           H  
HETATM   14  H3  UNL     1      -2.607   1.499  -1.054  1.00  0.00           H  
HETATM   15  H4  UNL     1      -2.935  -2.220   0.671  1.00  0.00           H  
HETATM   16  H5  UNL     1      -4.178  -0.952   0.574  1.00  0.00           H  
HETATM   17  H6  UNL     1      -2.990  -0.988   1.964  1.00  0.00           H  
HETATM   18  H7  UNL     1      -0.923  -1.826  -0.377  1.00  0.00           H  
HETATM   19  H8  UNL     1      -0.589   1.211  -1.092  1.00  0.00           H  
HETATM   20  H9  UNL     1      -0.202  -0.091  -2.271  1.00  0.00           H  
HETATM   21  H10 UNL     1       0.730   1.682   0.774  1.00  0.00           H  
HETATM   22  H11 UNL     1       2.976   1.669   1.850  1.00  0.00           H  
HETATM   23  H12 UNL     1       4.641   0.045   1.041  1.00  0.00           H  
HETATM   24  H13 UNL     1       4.103  -1.525  -0.780  1.00  0.00           H  
HETATM   25  H14 UNL     1       1.880  -1.467  -1.799  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    4    4
CONECT    3   15   16   17
CONECT    4    5   18
CONECT    5    6   19   20
CONECT    6    7    7   11
CONECT    7    8   21
CONECT    8    9    9   22
CONECT    9   10   23
CONECT   10   11   11   24
CONECT   11   25
END
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SMILES for HMDB0061808 ((3-Methyl-2-butenyl)-benzene)

CC(C)=CCC1=CC=CC=C1
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INCHI for HMDB0061808 ((3-Methyl-2-butenyl)-benzene)

InChI=1S/C11H14/c1-10(2)8-9-11-6-4-3-5-7-11/h3-8H,9H2,1-2H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC11H14
Average Molecular Weight146.2289
Monoisotopic Molecular Weight146.109550448
IUPAC Name(3-methylbut-2-en-1-yl)benzene
Traditional Name(3-methylbut-2-en-1-yl)benzene
CAS Registry NumberNot Available
SMILES
CC(C)=CCC1=CC=CC=C1
InChI Identifier
InChI=1S/C11H14/c1-10(2)8-9-11-6-4-3-5-7-11/h3-8H,9H2,1-2H3
InChI KeyXGADZHWYGCKKJF-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
  • Branched unsaturated hydrocarbon
  • Cyclic olefin
  • Unsaturated hydrocarbon
  • Olefin
  • 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 Compound20572
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
  1. Kumazawa T, Takami H, Kishibayashi N, Ishii A, Nagahara Y, Hirayama N, Obase H: (E)-4-(2-[[3-(indol-5-yl)-1-oxo-2-butenyl]amino]phenoxy)butyric acid derivatives: a new class of steroid 5 alpha-reductase inhibitors in the rat prostate. 1. J Med Chem. 1995 Jul 21;38(15):2887-92. [PubMed:7636849 ]
  2. Lee MR, Jeng J, Hsiang WS, Hwang BH: Determination of pyrolysis products of smoked methamphetamine mixed with tobacco by tandem mass spectrometry. J Anal Toxicol. 1999 Jan-Feb;23(1):41-5. [PubMed:10022208 ]
  3. Hashem FA, Wahba HE: Isothiocyanates in myrosinase treated herb extract of Cleome chrysantha decne. and their antimicrobial activities. Phytother Res. 2000 Jun;14(4):284-7. [PubMed:10861975 ]
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