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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
Data?1563865988
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

$$$$
Download

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
PropertyValueSource
Water Solubility0.37 g/LALOGPS
logP3.31ALOGPS
logP3.01ChemAxon
logS-2.5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity40.03 m³·mol⁻¹ChemAxon
Polarizability14.17 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+126.04231661259
DarkChem[M-H]-120.05931661259
DeepCCS[M+H]+125.27530932474
DeepCCS[M-H]-122.0530932474
DeepCCS[M-2H]-159.00330932474
DeepCCS[M+Na]+134.09730932474
AllCCS[M+H]+119.632859911
AllCCS[M+H-H2O]+114.632859911
AllCCS[M+NH4]+124.232859911
AllCCS[M+Na]+125.632859911
AllCCS[M-H]-119.832859911
AllCCS[M+Na-2H]-121.732859911
AllCCS[M+HCOO]-123.932859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.6.24 minutes32390414
Predicted by Siyang on May 30, 202216.3315 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.07 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2178.7 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid636.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid248.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid429.1 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid322.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid678.4 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid765.2 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)164.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1383.9 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid554.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1390.4 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid494.1 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid486.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate549.1 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA440.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water53.6 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
alpha-MethylstyreneCC(=C)C1=CC=CC=C11339.0Standard polar33892256
alpha-MethylstyreneCC(=C)C1=CC=CC=C1957.6Standard non polar33892256
alpha-MethylstyreneCC(=C)C1=CC=CC=C1984.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - alpha-Methylstyrene EI-B (Non-derivatized)splash10-014i-6900000000-13e1647c84d252f258122017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - alpha-Methylstyrene EI-B (Non-derivatized)splash10-014i-1900000000-4e1ee502a360e2683fed2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - alpha-Methylstyrene CI-B (Non-derivatized)splash10-014i-1900000000-ad3095cda7771839f0f72017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - alpha-Methylstyrene CI-B (Non-derivatized)splash10-014i-0900000000-9834e8a39f32a50eaa7d2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - alpha-Methylstyrene EI-B (Non-derivatized)splash10-014i-6900000000-13e1647c84d252f258122018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - alpha-Methylstyrene EI-B (Non-derivatized)splash10-014i-1900000000-4e1ee502a360e2683fed2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - alpha-Methylstyrene CI-B (Non-derivatized)splash10-014i-1900000000-ad3095cda7771839f0f72018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - alpha-Methylstyrene CI-B (Non-derivatized)splash10-014i-0900000000-9834e8a39f32a50eaa7d2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - alpha-Methylstyrene GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-6900000000-400345ab716a9b790fbc2016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - alpha-Methylstyrene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - alpha-Methylstyrene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Methylstyrene 10V, Positive-QTOFsplash10-014i-0900000000-d0bdff27d5e8eb8d609c2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Methylstyrene 20V, Positive-QTOFsplash10-014i-1900000000-60cae4585422f734d5392016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Methylstyrene 40V, Positive-QTOFsplash10-0uxr-8900000000-45a99309b5f9b69778052016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Methylstyrene 10V, Negative-QTOFsplash10-014i-0900000000-f52d3cc0c366c553330b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Methylstyrene 20V, Negative-QTOFsplash10-014i-0900000000-a797be1102477be5b3a42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Methylstyrene 40V, Negative-QTOFsplash10-0gb9-3900000000-713cc014baae08b14d4d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Methylstyrene 10V, Positive-QTOFsplash10-014i-1900000000-333d9200b646189e9d4e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Methylstyrene 20V, Positive-QTOFsplash10-00mo-9500000000-ebe2a22d8916e9cf96fb2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Methylstyrene 40V, Positive-QTOFsplash10-004i-9100000000-52d86b6ba6756d3c161f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Methylstyrene 10V, Negative-QTOFsplash10-014i-0900000000-4acee3e1817056f356bb2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Methylstyrene 20V, Negative-QTOFsplash10-014i-0900000000-4acee3e1817056f356bb2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Methylstyrene 40V, Negative-QTOFsplash10-016u-9200000000-5602a769d614128c09ab2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
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