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Showing metabocard for alpha-Methylstyrene (HMDB0059899)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2013-03-07 21:35:40 UTC
Update Date2022-03-07 03:17:38 UTC
HMDB IDHMDB0059899
Secondary Accession Numbers
  • HMDB59899
Metabolite Identification
Common Namealpha-Methylstyrene
Descriptionalpha-Methylstyrene, also known as 2-phenylpropene or α-methylstyrene, belongs to the class of organic compounds known as phenylpropenes. Phenylpropenes are compounds containing a phenylpropene moiety, which consists of a propene substituent bound to a phenyl group. alpha-Methylstyrene is possibly neutral. These are compounds containing a phenylpropene moeity, which consists of a propene substituent bound to a phenyl group.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0059899 (alpha-Methylstyrene)

 
  Mrv1652305271900022D          
 
  9  9  0  0  0  0            999 V2000
   16.2938  -10.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2938  -11.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0083  -11.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7228  -11.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7228  -10.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0083   -9.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0083   -8.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2839   -8.5331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7128   -8.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  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
  7  9  2  0  0  0  0
M  END
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3D MOL for HMDB0059899 (alpha-Methylstyrene)

HMDB0059899
     RDKit          3D
alpha-Methylstyrene
 19 19  0  0  0  0  0  0  0  0999 V2000
    1.8813    1.5425    0.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2906    0.6525   -0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9584    0.2143   -1.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0150    0.0918    0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5775   -0.8549   -0.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8051   -1.4368   -0.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4722   -1.0793    0.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9221   -0.1555    1.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6894    0.4214    1.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4196    1.8791    1.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8456    1.9299    0.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9592    0.6999   -1.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3668    0.5063   -2.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1624   -0.8764   -1.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0597   -1.1428   -1.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2268   -2.1674   -1.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4133   -1.5146    0.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4152    0.1522    2.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3177    1.1379    1.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  1 10  1  0
  1 11  1  0
  3 12  1  0
  3 13  1  0
  3 14  1  0
  5 15  1  0
  6 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
M  END
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3D SDF for HMDB0059899 (alpha-Methylstyrene)

 
  Mrv1652305271900022D          
 
  9  9  0  0  0  0            999 V2000
   16.2938  -10.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2938  -11.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0083  -11.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7228  -11.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7228  -10.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0083   -9.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0083   -8.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2839   -8.5331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7128   -8.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  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
  7  9  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059899

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H10/c1-8(2)9-6-4-3-5-7-9/h3-7H,1H2,2H3

> <INCHI_KEY>
XYLMUPLGERFSHI-UHFFFAOYSA-N

> <FORMULA>
C9H10

> <MOLECULAR_WEIGHT>
118.1757

> <EXACT_MASS>
118.07825032

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
14.16928921530793

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(prop-1-en-2-yl)benzene

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
3.009342489

> <ALOGPS_LOGS>
-2.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
40.026300000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.68e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-methylstyrol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0059899 (alpha-Methylstyrene)

HMDB0059899
     RDKit          3D
alpha-Methylstyrene
 19 19  0  0  0  0  0  0  0  0999 V2000
    1.8813    1.5425    0.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2906    0.6525   -0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9584    0.2143   -1.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0150    0.0918    0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5775   -0.8549   -0.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8051   -1.4368   -0.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4722   -1.0793    0.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9221   -0.1555    1.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6894    0.4214    1.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4196    1.8791    1.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8456    1.9299    0.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9592    0.6999   -1.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3668    0.5063   -2.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1624   -0.8764   -1.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0597   -1.1428   -1.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2268   -2.1674   -1.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4133   -1.5146    0.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4152    0.1522    2.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3177    1.1379    1.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  1 10  1  0
  1 11  1  0
  3 12  1  0
  3 13  1  0
  3 14  1  0
  5 15  1  0
  6 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
M  END
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PDB for HMDB0059899 (alpha-Methylstyrene)

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0      30.415 -19.019   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      30.415 -20.559   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      31.749 -21.329   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      33.083 -20.559   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      33.083 -19.019   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      31.749 -18.249   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      31.749 -16.709   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      30.397 -15.928   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      33.064 -15.950   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0059899 (alpha-Methylstyrene)

COMPND    HMDB0059899
HETATM    1  C1  UNL     1       1.881   1.542   0.511  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.291   0.652  -0.242  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.958   0.214  -1.496  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.015   0.092   0.118  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.578  -0.855  -0.716  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.805  -1.437  -0.432  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.472  -1.079   0.705  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.922  -0.156   1.544  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.689   0.421   1.248  1.00  0.00           C  
HETATM   10  H1  UNL     1       1.420   1.879   1.427  1.00  0.00           H  
HETATM   11  H2  UNL     1       2.846   1.930   0.186  1.00  0.00           H  
HETATM   12  H3  UNL     1       2.959   0.700  -1.607  1.00  0.00           H  
HETATM   13  H4  UNL     1       1.367   0.506  -2.392  1.00  0.00           H  
HETATM   14  H5  UNL     1       2.162  -0.876  -1.466  1.00  0.00           H  
HETATM   15  H6  UNL     1      -0.060  -1.143  -1.613  1.00  0.00           H  
HETATM   16  H7  UNL     1      -2.227  -2.167  -1.108  1.00  0.00           H  
HETATM   17  H8  UNL     1      -3.413  -1.515   0.938  1.00  0.00           H  
HETATM   18  H9  UNL     1      -2.415   0.152   2.448  1.00  0.00           H  
HETATM   19  H10 UNL     1      -0.318   1.138   1.950  1.00  0.00           H  
CONECT    1    2    2   10   11
CONECT    2    3    4
CONECT    3   12   13   14
CONECT    4    5    5    9
CONECT    5    6   15
CONECT    6    7    7   16
CONECT    7    8   17
CONECT    8    9    9   18
CONECT    9   19
END
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SMILES for HMDB0059899 (alpha-Methylstyrene)

CC(=C)C1=CC=CC=C1
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INCHI for HMDB0059899 (alpha-Methylstyrene)

InChI=1S/C9H10/c1-8(2)9-6-4-3-5-7-9/h3-7H,1H2,2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-Methyl-1-phenylethyleneKegg
2-PhenylpropeneKegg
a-MethylstyreneGenerator
Α-methylstyreneGenerator
alpha-Methyl-styreneHMDB
alpha-MethylstyrolHMDB
Chemical FormulaC9H10
Average Molecular Weight118.1757
Monoisotopic Molecular Weight118.07825032
IUPAC Name(prop-1-en-2-yl)benzene
Traditional Nameα-methylstyrol
CAS Registry NumberNot Available
SMILES
CC(=C)C1=CC=CC=C1
InChI Identifier
InChI=1S/C9H10/c1-8(2)9-6-4-3-5-7-9/h3-7H,1H2,2H3
InChI KeyXYLMUPLGERFSHI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylpropenes. Phenylpropenes are compounds containing a phenylpropene moiety, which consists of a propene substituent bound to a phenyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylpropenes
Direct ParentPhenylpropenes
Alternative Parents
Substituents
  • Phenylpropene
  • Styrene
  • Aromatic hydrocarbon
  • Branched unsaturated hydrocarbon
  • Cyclic olefin
  • Unsaturated hydrocarbon
  • Olefin
  • Hydrocarbon
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
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 Locations
  • Membrane (predicted from logP)
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Crohn's disease 		details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Ulcerative colitis		 details
Associated Disorders and Diseases
Disease References
Crohn's disease
  1. De Preter V, Machiels K, Joossens M, Arijs I, Matthys C, Vermeire S, Rutgeerts P, Verbeke K: Faecal metabolite profiling identifies medium-chain fatty acids as discriminating compounds in IBD. Gut. 2015 Mar;64(3):447-58. doi: 10.1136/gutjnl-2013-306423. Epub 2014 May 8. [PubMed:24811995 ]
Ulcerative colitis
  1. De Preter V, Machiels K, Joossens M, Arijs I, Matthys C, Vermeire S, Rutgeerts P, Verbeke K: Faecal metabolite profiling identifies medium-chain fatty acids as discriminating compounds in IBD. Gut. 2015 Mar;64(3):447-58. doi: 10.1136/gutjnl-2013-306423. Epub 2014 May 8. [PubMed:24811995 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC14395
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAlpha-Methylstyrene
METLIN IDNot Available
PubChem Compound7407
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 ReferencesNot Available