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Showing metabocard for 2,5-Dimethylstyrene (HMDB0302922)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 21:47:57 UTC
Update Date2021-09-23 21:47:57 UTC
HMDB IDHMDB0302922
Secondary Accession NumbersNone
Metabolite Identification
Common Name2,5-Dimethylstyrene
Description2,5-dimethylstyrene is a member of the class of compounds known as styrenes. Styrenes are organic compounds containing an ethenylbenzene moiety. 2,5-dimethylstyrene can be found in rosemary, which makes 2,5-dimethylstyrene a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302922 (2,5-Dimethylstyrene)


  Mrv0541 02241220442D          

 10 10  0  0  0  0            999 V2000
    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
    0.7145    1.2375    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
    1.4289    0.0000    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
    0.0000    0.0000    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
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
M  END
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3D MOL for HMDB0302922 (2,5-Dimethylstyrene)

HMDB0302922
     RDKit          3D
2,5-Dimethylstyrene
 22 22  0  0  0  0  0  0  0  0999 V2000
   -1.7603   -2.4053   -0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8339   -1.1041    0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6368   -0.3001    0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6088   -0.8460   -0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7361   -0.0348   -0.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0835   -0.6031   -0.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5750    1.3212   -0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3248    1.8544    0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8065    1.0779    0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1571    1.6354    0.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8770   -2.9817   -0.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7001   -2.9922   -0.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8102   -0.6657    0.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7672   -1.9024   -0.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3157   -0.7473   -1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1869   -1.6031    0.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8823    0.0271   -0.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4721    1.9409   -0.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2145    2.9194    0.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5958    1.2586    1.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1274    2.7386    0.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8617    1.4125   -0.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9  3  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  4 14  1  0
  6 15  1  0
  6 16  1  0
  6 17  1  0
  7 18  1  0
  8 19  1  0
 10 20  1  0
 10 21  1  0
 10 22  1  0
M  END
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3D SDF for HMDB0302922 (2,5-Dimethylstyrene)


  Mrv0541 02241220442D          

 10 10  0  0  0  0            999 V2000
    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
    0.7145    1.2375    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
    1.4289    0.0000    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
    0.0000    0.0000    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
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302922

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC=C(C)C(C=C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12/c1-4-10-7-8(2)5-6-9(10)3/h4-7H,1H2,2-3H3

> <INCHI_KEY>
DBWWINQJTZYDFK-UHFFFAOYSA-N

> <FORMULA>
C10H12

> <MOLECULAR_WEIGHT>
132.2023

> <EXACT_MASS>
132.093900384

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
16.345980872901226

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethenyl-1,4-dimethylbenzene

> <ALOGPS_LOGP>
3.74

> <JCHEM_LOGP>
3.7367906626666665

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
45.826699999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
styrene, 2,5-dimethyl-

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0302922 (2,5-Dimethylstyrene)

HMDB0302922
     RDKit          3D
2,5-Dimethylstyrene
 22 22  0  0  0  0  0  0  0  0999 V2000
   -1.7603   -2.4053   -0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8339   -1.1041    0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6368   -0.3001    0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6088   -0.8460   -0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7361   -0.0348   -0.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0835   -0.6031   -0.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5750    1.3212   -0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3248    1.8544    0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8065    1.0779    0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1571    1.6354    0.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8770   -2.9817   -0.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7001   -2.9922   -0.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8102   -0.6657    0.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7672   -1.9024   -0.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3157   -0.7473   -1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1869   -1.6031    0.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8823    0.0271   -0.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4721    1.9409   -0.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2145    2.9194    0.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5958    1.2586    1.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1274    2.7386    0.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8617    1.4125   -0.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9  3  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  4 14  1  0
  6 15  1  0
  6 16  1  0
  6 17  1  0
  7 18  1  0
  8 19  1  0
 10 20  1  0
 10 21  1  0
 10 22  1  0
M  END
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PDB for HMDB0302922 (2,5-Dimethylstyrene)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8                                                            
CONECT   10    5                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0302922 (2,5-Dimethylstyrene)

COMPND    HMDB0302922
HETATM    1  C1  UNL     1      -1.760  -2.405  -0.061  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.834  -1.104   0.098  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.637  -0.300   0.039  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.609  -0.846  -0.183  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.736  -0.035  -0.232  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.084  -0.603  -0.469  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.575   1.321  -0.055  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.325   1.854   0.165  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.807   1.078   0.219  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.157   1.635   0.455  1.00  0.00           C  
HETATM   11  H1  UNL     1      -0.877  -2.982  -0.240  1.00  0.00           H  
HETATM   12  H2  UNL     1      -2.700  -2.992  -0.010  1.00  0.00           H  
HETATM   13  H3  UNL     1      -2.810  -0.666   0.272  1.00  0.00           H  
HETATM   14  H4  UNL     1       0.767  -1.902  -0.325  1.00  0.00           H  
HETATM   15  H5  UNL     1       3.316  -0.747  -1.524  1.00  0.00           H  
HETATM   16  H6  UNL     1       3.187  -1.603   0.047  1.00  0.00           H  
HETATM   17  H7  UNL     1       3.882   0.027  -0.024  1.00  0.00           H  
HETATM   18  H8  UNL     1       2.472   1.941  -0.097  1.00  0.00           H  
HETATM   19  H9  UNL     1       0.215   2.919   0.302  1.00  0.00           H  
HETATM   20  H10 UNL     1      -2.596   1.259   1.425  1.00  0.00           H  
HETATM   21  H11 UNL     1      -2.127   2.739   0.567  1.00  0.00           H  
HETATM   22  H12 UNL     1      -2.862   1.412  -0.370  1.00  0.00           H  
CONECT    1    2    2   11   12
CONECT    2    3   13
CONECT    3    4    4    9
CONECT    4    5   14
CONECT    5    6    7    7
CONECT    6   15   16   17
CONECT    7    8   18
CONECT    8    9    9   19
CONECT    9   10
CONECT   10   20   21   22
END
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SMILES for HMDB0302922 (2,5-Dimethylstyrene)

CC1=CC=C(C)C(C=C)=C1
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INCHI for HMDB0302922 (2,5-Dimethylstyrene)

InChI=1S/C10H12/c1-4-10-7-8(2)5-6-9(10)3/h4-7H,1H2,2-3H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC10H12
Average Molecular Weight132.2023
Monoisotopic Molecular Weight132.093900384
IUPAC Name2-ethenyl-1,4-dimethylbenzene
Traditional Namestyrene, 2,5-dimethyl-
CAS Registry NumberNot Available
SMILES
CC1=CC=C(C)C(C=C)=C1
InChI Identifier
InChI=1S/C10H12/c1-4-10-7-8(2)5-6-9(10)3/h4-7H,1H2,2-3H3
InChI KeyDBWWINQJTZYDFK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassStyrenes
Direct ParentStyrenes
Alternative Parents
Substituents
  • P-xylene
  • Xylene
  • Styrene
  • Aromatic hydrocarbon
  • Cyclic olefin
  • Unsaturated hydrocarbon
  • Olefin
  • Hydrocarbon
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateLiquid
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
logP3.74ALOGPS
logP3.74ChemAxon
logS-3.8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity45.83 m³·mol⁻¹ChemAxon
Polarizability16.35 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
AllCCS[M+H]+121.79332859911
AllCCS[M+H-H2O]+116.96932859911
AllCCS[M+Na]+127.59932859911
AllCCS[M+NH4]+126.29832859911
AllCCS[M-H]-123.22432859911
AllCCS[M+Na-2H]-124.79732859911
AllCCS[M+HCOO]-126.58332859911
DeepCCS[M+H]+130.65830932474
DeepCCS[M-H]-126.82830932474
DeepCCS[M-2H]-164.46530932474
DeepCCS[M+Na]+140.00530932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethylstyrene 10V, Positive-QTOFsplash10-001i-0900000000-a0dcaafc3eeecac1a3c82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethylstyrene 20V, Positive-QTOFsplash10-001i-0900000000-8694593be1f1e38986162016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethylstyrene 40V, Positive-QTOFsplash10-0gb9-9600000000-f17d13367e496085244a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethylstyrene 10V, Negative-QTOFsplash10-001i-0900000000-c9b2f757845de52193622016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethylstyrene 20V, Negative-QTOFsplash10-001i-0900000000-992b23d88853746c9a202016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethylstyrene 40V, Negative-QTOFsplash10-0159-3900000000-443b0bc1a0a086fc99df2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethylstyrene 10V, Positive-QTOFsplash10-001i-0900000000-54d53238ded09a8a17952021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethylstyrene 20V, Positive-QTOFsplash10-004i-9700000000-d23c2e00f7e119a0c4482021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethylstyrene 40V, Positive-QTOFsplash10-004i-9100000000-d78040f72c47ae99ab442021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethylstyrene 10V, Negative-QTOFsplash10-001i-0900000000-b6dbb79105fa765a1a392021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethylstyrene 20V, Negative-QTOFsplash10-001i-0900000000-20540d88a9a9577798fd2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethylstyrene 40V, Negative-QTOFsplash10-00pr-9700000000-2cf33334bb68d489e60f2021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB006901
KNApSAcK IDNot Available
Chemspider ID15433
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound16265
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