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Showing metabocard for 2-Vinylthiophene (HMDB0029726)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:32:16 UTC
Update Date2023-02-21 17:19:08 UTC
HMDB IDHMDB0029726
Secondary Accession Numbers
  • HMDB29726
Metabolite Identification
Common Name2-Vinylthiophene
Description2-Vinylthiophene belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. Based on a literature review very few articles have been published on 2-Vinylthiophene.
Structure
Data?1676999948
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029726 (2-Vinylthiophene)


  Mrv0541 02241214412D          

  7  7  0  0  0  0            999 V2000
   -0.4530    0.6184    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2780    0.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2780   -0.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4530   -0.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420   -0.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7830   -0.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2780    0.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
Download

3D MOL for HMDB0029726 (2-Vinylthiophene)

HMDB0029726
     RDKit          3D
2-Vinylthiophene
 13 13  0  0  0  0  0  0  0  0999 V2000
    2.5204   -0.6460   -0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6985    0.3351    0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2398    0.0877    0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7818    0.9546    0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0350    0.4737    0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1899   -0.8320   -0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5821   -1.3673   -0.3558 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1268   -1.6087   -0.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5768   -0.4767   -0.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0137    1.3299    0.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5189    2.0097    0.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9205    1.1092    0.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1479   -1.3692   -0.2829 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  2  0
  6  7  1  0
  7  3  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  4 11  1  0
  5 12  1  0
  6 13  1  0
M  END
Download

3D SDF for HMDB0029726 (2-Vinylthiophene)


  Mrv0541 02241214412D          

  7  7  0  0  0  0            999 V2000
   -0.4530    0.6184    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2780    0.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2780   -0.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4530   -0.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420   -0.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7830   -0.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2780    0.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029726

> <DATABASE_NAME>
hmdb

> <SMILES>
C=CC1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C6H6S/c1-2-6-4-3-5-7-6/h2-5H,1H2

> <INCHI_KEY>
ORNUPNRNNSVZTC-UHFFFAOYSA-N

> <FORMULA>
C6H6S

> <MOLECULAR_WEIGHT>
110.177

> <EXACT_MASS>
110.019020882

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
11.805255693837893

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethenylthiophene

> <ALOGPS_LOGP>
2.44

> <JCHEM_LOGP>
2.622829257

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.871387203059642

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
32.63419999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.83e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ethenylthiophene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0029726 (2-Vinylthiophene)

HMDB0029726
     RDKit          3D
2-Vinylthiophene
 13 13  0  0  0  0  0  0  0  0999 V2000
    2.5204   -0.6460   -0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6985    0.3351    0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2398    0.0877    0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7818    0.9546    0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0350    0.4737    0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1899   -0.8320   -0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5821   -1.3673   -0.3558 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1268   -1.6087   -0.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5768   -0.4767   -0.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0137    1.3299    0.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5189    2.0097    0.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9205    1.1092    0.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1479   -1.3692   -0.2829 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  2  0
  6  7  1  0
  7  3  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  4 11  1  0
  5 12  1  0
  6 13  1  0
M  END
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PDB for HMDB0029726 (2-Vinylthiophene)

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  S   UNK     0      -0.846   1.154   0.000  0.00  0.00           S+0
HETATM    2  C   UNK     0      -2.386   0.692   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.386  -0.846   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.846  -1.308   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.078  -0.076   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.462  -0.076   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.386   1.308   0.000  0.00  0.00           C+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    1    4    6                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   14    0
END
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3D PDB for HMDB0029726 (2-Vinylthiophene)

COMPND    HMDB0029726
HETATM    1  C1  UNL     1       2.520  -0.646  -0.248  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.699   0.335   0.043  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.240   0.088   0.017  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.782   0.955   0.282  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.035   0.474   0.187  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.190  -0.832  -0.164  1.00  0.00           C  
HETATM    7  S1  UNL     1      -0.582  -1.367  -0.356  1.00  0.00           S  
HETATM    8  H1  UNL     1       2.127  -1.609  -0.499  1.00  0.00           H  
HETATM    9  H2  UNL     1       3.577  -0.477  -0.232  1.00  0.00           H  
HETATM   10  H3  UNL     1       2.014   1.330   0.305  1.00  0.00           H  
HETATM   11  H4  UNL     1      -0.519   2.010   0.562  1.00  0.00           H  
HETATM   12  H5  UNL     1      -2.921   1.109   0.386  1.00  0.00           H  
HETATM   13  H6  UNL     1      -3.148  -1.369  -0.283  1.00  0.00           H  
CONECT    1    2    2    8    9
CONECT    2    3   10
CONECT    3    4    4    7
CONECT    4    5   11
CONECT    5    6    6   12
CONECT    6    7   13
END
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SMILES for HMDB0029726 (2-Vinylthiophene)

C=CC1=CC=CS1
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INCHI for HMDB0029726 (2-Vinylthiophene)

InChI=1S/C6H6S/c1-2-6-4-3-5-7-6/h2-5H,1H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Ethenylthiophene, 9ciHMDB
Chemical FormulaC6H6S
Average Molecular Weight110.177
Monoisotopic Molecular Weight110.019020882
IUPAC Name2-ethenylthiophene
Traditional Name2-ethenylthiophene
CAS Registry Number1918-82-7
SMILES
C=CC1=CC=CS1
InChI Identifier
InChI=1S/C6H6S/c1-2-6-4-3-5-7-6/h2-5H,1H2
InChI KeyORNUPNRNNSVZTC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassHeteroaromatic compounds
Sub ClassNot Available
Direct ParentHeteroaromatic compounds
Alternative Parents
Substituents
  • Heteroaromatic compound
  • Thiophene
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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 Point151.00 to 152.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility521.5 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.731 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.48 g/LALOGPS
logP2.44ALOGPS
logP2.62ChemAxon
logS-2.4ALOGPS
pKa (Strongest Basic)-7.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity32.63 m³·mol⁻¹ChemAxon
Polarizability11.81 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]+118.87831661259
DarkChem[M-H]-115.75631661259
DeepCCS[M+H]+126.60930932474
DeepCCS[M-H]-124.61430932474
DeepCCS[M-2H]-160.12830932474
DeepCCS[M+Na]+134.26930932474
AllCCS[M+H]+117.232859911
AllCCS[M+H-H2O]+112.232859911
AllCCS[M+NH4]+122.032859911
AllCCS[M+Na]+123.332859911
AllCCS[M-H]-119.132859911
AllCCS[M+Na-2H]-122.032859911
AllCCS[M+HCOO]-125.332859911

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, 2022.4.75 minutes32390414
Predicted by Siyang on May 30, 202214.2696 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.09 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1687.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid578.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid231.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid404.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid302.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid512.0 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 Acid567.6 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)528.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1176.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid409.5 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1233.4 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid419.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid402.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate605.4 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA462.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water109.0 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-VinylthiopheneC=CC1=CC=CS11297.2Standard polar33892256
2-VinylthiopheneC=CC1=CC=CS1869.3Standard non polar33892256
2-VinylthiopheneC=CC1=CC=CS1906.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Vinylthiophene GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-9600000000-c93ea0be673fb9114aaf2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Vinylthiophene 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 - 2-Vinylthiophene 10V, Positive-QTOFsplash10-03di-1900000000-d300e8a837858196e2c22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Vinylthiophene 20V, Positive-QTOFsplash10-03di-1900000000-09d82835936735fc62192016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Vinylthiophene 40V, Positive-QTOFsplash10-014i-9000000000-138d4955d3808bae113b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Vinylthiophene 10V, Negative-QTOFsplash10-0a4i-1900000000-abbbe355540f1e9a0f9f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Vinylthiophene 20V, Negative-QTOFsplash10-0a4i-2900000000-44c0287f00402ba584602016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Vinylthiophene 40V, Negative-QTOFsplash10-0a4i-9000000000-22b81e92b3f09e77df142016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Vinylthiophene 10V, Positive-QTOFsplash10-03di-1900000000-157af0ec03b7be22170e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Vinylthiophene 20V, Positive-QTOFsplash10-03di-9800000000-51b357120f1f9b48ff2f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Vinylthiophene 40V, Positive-QTOFsplash10-0gdr-9000000000-bf761ba52ee27b5742da2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Vinylthiophene 10V, Negative-QTOFsplash10-0a59-6900000000-dbb721f9832acfd48f682021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Vinylthiophene 20V, Negative-QTOFsplash10-001i-9000000000-f183d641ab0e4f593ed92021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Vinylthiophene 40V, Negative-QTOFsplash10-001i-9000000000-31f7f6ec2784687052aa2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB000922
KNApSAcK IDNot Available
Chemspider ID453269
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound519642
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1656331
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .