Hmdb loader

Showing metabocard for 4-[2,2'-Bithiophen-5-yl]-3-butyn-1-ol (HMDB0034453)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:17:49 UTC
Update Date2022-03-07 02:54:06 UTC
HMDB IDHMDB0034453
Secondary Accession Numbers
  • HMDB34453
Metabolite Identification
Common Name4-[2,2'-Bithiophen-5-yl]-3-butyn-1-ol
Description4-[2,2'-Bithiophen-5-yl]-3-butyn-1-ol, also known as 4-(5-(2-thienyl)-2-thienyl)-3-butyn-1-ol or 5-(4-hydroxy-but-1-ynyl)-2,2'-bithiophene, belongs to the class of organic compounds known as bi- and oligothiophenes. These are organic compounds containing two or more linked thiophene rings. Thiophene is a five-member aromatic ring with one sulfur and four carbon atoms. Thus, 4-[2,2'-bithiophen-5-yl]-3-butyn-1-ol is considered to be an oxygenated hydrocarbon. 4-[2,2'-Bithiophen-5-yl]-3-butyn-1-ol has been detected, but not quantified in, herbs and spices. This could make 4-[2,2'-bithiophen-5-yl]-3-butyn-1-ol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4-[2,2'-Bithiophen-5-yl]-3-butyn-1-ol.
Structure
Data?1563862566
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034453 (4-[2,2'-Bithiophen-5-yl]-3-butyn-1-ol)


  Mrv0541 05061307492D          

 15 16  0  0  0  0            999 V2000
    4.1787    4.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6636    5.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2088   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6938    3.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4638    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3838    3.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1289    2.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4841    5.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3838   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2088    3.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7963    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7963    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9690    5.7924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1289    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4638    2.4242    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  3  0  0  0  0
  5  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  2  0  0  0  0
 10  4  1  0  0  0  0
 10  6  2  0  0  0  0
 11  5  2  0  0  0  0
 12  7  2  0  0  0  0
 12 11  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 14 11  1  0  0  0  0
 15 10  1  0  0  0  0
 15 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0034453 (4-[2,2'-Bithiophen-5-yl]-3-butyn-1-ol)

HMDB0034453
     RDKit          3D
4-[2,2'-Bithiophen-5-yl]-3-butyn-1-ol
 25 26  0  0  0  0  0  0  0  0999 V2000
    5.2761    1.1607   -0.4047 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3748   -0.0381    0.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073   -1.1154   -0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1006   -0.7133   -0.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206   -0.3925   -0.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5372    0.0072   -0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0551    1.1364   -0.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3846    1.2511   -0.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0343    0.2184   -0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4901    0.1144    0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1350   -0.9191    0.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4630   -0.8112    0.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0615    0.3175    0.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7491    1.1943   -0.2152 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7743   -0.8644    0.2529 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8587    1.8758    0.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3858   -0.3939    0.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8991    0.1174    1.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5689   -2.0658    0.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8860   -1.3074   -1.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5824    1.9103   -1.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9413    2.1457   -1.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5719   -1.8103    1.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0997   -1.5865    1.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1375    0.5686    0.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  3  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 12  1  0
 12 13  2  0
 13 14  1  0
  9 15  1  0
 15  6  1  0
 14 10  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  7 21  1  0
  8 22  1  0
 11 23  1  0
 12 24  1  0
 13 25  1  0
M  END
Download

3D SDF for HMDB0034453 (4-[2,2'-Bithiophen-5-yl]-3-butyn-1-ol)


  Mrv0541 05061307492D          

 15 16  0  0  0  0            999 V2000
    4.1787    4.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6636    5.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2088   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6938    3.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4638    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3838    3.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1289    2.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4841    5.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3838   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2088    3.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7963    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7963    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9690    5.7924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1289    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4638    2.4242    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  3  0  0  0  0
  5  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  2  0  0  0  0
 10  4  1  0  0  0  0
 10  6  2  0  0  0  0
 11  5  2  0  0  0  0
 12  7  2  0  0  0  0
 12 11  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 14 11  1  0  0  0  0
 15 10  1  0  0  0  0
 15 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034453

> <DATABASE_NAME>
hmdb

> <SMILES>
OCCC#CC1=CC=C(S1)C1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C12H10OS2/c13-8-2-1-4-10-6-7-12(15-10)11-5-3-9-14-11/h3,5-7,9,13H,2,8H2

> <INCHI_KEY>
ASKPCVROMAYWEF-UHFFFAOYSA-N

> <FORMULA>
C12H10OS2

> <MOLECULAR_WEIGHT>
234.337

> <EXACT_MASS>
234.017306322

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
25.821629316752137

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[5-(thiophen-2-yl)thiophen-2-yl]but-3-yn-1-ol

> <ALOGPS_LOGP>
3.72

> <JCHEM_LOGP>
3.302362109666667

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.578782701839138

> <JCHEM_PKA_STRONGEST_BASIC>
-2.545640446215561

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
61.96089999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[5-(thiophen-2-yl)thiophen-2-yl]but-3-yn-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0034453 (4-[2,2'-Bithiophen-5-yl]-3-butyn-1-ol)

HMDB0034453
     RDKit          3D
4-[2,2'-Bithiophen-5-yl]-3-butyn-1-ol
 25 26  0  0  0  0  0  0  0  0999 V2000
    5.2761    1.1607   -0.4047 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3748   -0.0381    0.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073   -1.1154   -0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1006   -0.7133   -0.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206   -0.3925   -0.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5372    0.0072   -0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0551    1.1364   -0.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3846    1.2511   -0.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0343    0.2184   -0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4901    0.1144    0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1350   -0.9191    0.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4630   -0.8112    0.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0615    0.3175    0.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7491    1.1943   -0.2152 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7743   -0.8644    0.2529 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8587    1.8758    0.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3858   -0.3939    0.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8991    0.1174    1.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5689   -2.0658    0.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8860   -1.3074   -1.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5824    1.9103   -1.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9413    2.1457   -1.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5719   -1.8103    1.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0997   -1.5865    1.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1375    0.5686    0.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  3  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 12  1  0
 12 13  2  0
 13 14  1  0
  9 15  1  0
 15  6  1  0
 14 10  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  7 21  1  0
  8 22  1  0
 11 23  1  0
 12 24  1  0
 13 25  1  0
M  END
Download

PDB for HMDB0034453 (4-[2,2'-Bithiophen-5-yl]-3-butyn-1-ol)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       7.800   8.482   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.705   9.727   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.990  -0.290   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.895   7.236   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.466   1.175   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.450   5.990   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.974   4.525   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.237   9.566   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.450  -0.290   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.990   5.990   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.220   2.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.220   3.620   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      11.142  10.812   0.000  0.00  0.00           O+0
HETATM   14  S   UNK     0       3.974   1.175   0.000  0.00  0.00           S+0
HETATM   15  S   UNK     0       6.466   4.525   0.000  0.00  0.00           S+0
CONECT    1    2    4                                                       
CONECT    2    1    8                                                       
CONECT    3    5    9                                                       
CONECT    4    1   10                                                       
CONECT    5    3   11                                                       
CONECT    6    7   10                                                       
CONECT    7    6   12                                                       
CONECT    8    2   13                                                       
CONECT    9    3   14                                                       
CONECT   10    4    6   15                                                  
CONECT   11    5   12   14                                                  
CONECT   12    7   11   15                                                  
CONECT   13    8                                                            
CONECT   14    9   11                                                       
CONECT   15   10   12                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END
Download

3D PDB for HMDB0034453 (4-[2,2'-Bithiophen-5-yl]-3-butyn-1-ol)

COMPND    HMDB0034453
HETATM    1  O1  UNL     1       5.276   1.161  -0.405  1.00  0.00           O  
HETATM    2  C1  UNL     1       5.375  -0.038   0.263  1.00  0.00           C  
HETATM    3  C2  UNL     1       4.507  -1.115  -0.398  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.101  -0.713  -0.398  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.921  -0.393  -0.388  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.537   0.007  -0.388  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.055   1.136  -0.880  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.385   1.251  -0.742  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.034   0.218  -0.116  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.490   0.114   0.153  1.00  0.00           C  
HETATM   11  C10 UNL     1      -4.135  -0.919   0.778  1.00  0.00           C  
HETATM   12  C11 UNL     1      -5.463  -0.811   0.919  1.00  0.00           C  
HETATM   13  C12 UNL     1      -6.061   0.318   0.429  1.00  0.00           C  
HETATM   14  S1  UNL     1      -4.749   1.194  -0.215  1.00  0.00           S  
HETATM   15  S2  UNL     1      -0.774  -0.864   0.253  1.00  0.00           S  
HETATM   16  H1  UNL     1       4.859   1.876   0.132  1.00  0.00           H  
HETATM   17  H2  UNL     1       6.386  -0.394   0.453  1.00  0.00           H  
HETATM   18  H3  UNL     1       4.899   0.117   1.275  1.00  0.00           H  
HETATM   19  H4  UNL     1       4.569  -2.066   0.167  1.00  0.00           H  
HETATM   20  H5  UNL     1       4.886  -1.307  -1.423  1.00  0.00           H  
HETATM   21  H6  UNL     1       0.582   1.910  -1.372  1.00  0.00           H  
HETATM   22  H7  UNL     1      -1.941   2.146  -1.119  1.00  0.00           H  
HETATM   23  H8  UNL     1      -3.572  -1.810   1.152  1.00  0.00           H  
HETATM   24  H9  UNL     1      -6.100  -1.587   1.411  1.00  0.00           H  
HETATM   25  H10 UNL     1      -7.137   0.569   0.459  1.00  0.00           H  
CONECT    1    2   16
CONECT    2    3   17   18
CONECT    3    4   19   20
CONECT    4    5    5    5
CONECT    5    6
CONECT    6    7    7   15
CONECT    7    8   21
CONECT    8    9    9   22
CONECT    9   10   15
CONECT   10   11   11   14
CONECT   11   12   23
CONECT   12   13   13   24
CONECT   13   14   25
END
Download

SMILES for HMDB0034453 (4-[2,2'-Bithiophen-5-yl]-3-butyn-1-ol)

OCCC#CC1=CC=C(S1)C1=CC=CS1
Download

INCHI for HMDB0034453 (4-[2,2'-Bithiophen-5-yl]-3-butyn-1-ol)

InChI=1S/C12H10OS2/c13-8-2-1-4-10-6-7-12(15-10)11-5-3-9-14-11/h3,5-7,9,13H,2,8H2
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
4-(5-(2-Thienyl)-2-thienyl)-3-butyn-1-olChEBI
5-(4-Hydroxy-but-1-ynyl)-2,2'-bithiopheneChEBI
4-(2,2'-Bithien-5-yl)but-3-yn-1-olHMDB
4-[2,2'-Bithiophen]-5-yl-3-butyn-1-olHMDB
4-[5-(2-Thienyl)-2-thienyl]-3-butyn-1-ol, 8ciHMDB
5-(4-Hydroxy-1-butynyl)-2,2'-bithiopheneHMDB
5-(4-Hydroxybut-1-ynyl)-2,2'-bithiopheneHMDB
5-4-HYDROXYBUT-1-ynyl-22-bithiopheneHMDB
Chemical FormulaC12H10OS2
Average Molecular Weight234.337
Monoisotopic Molecular Weight234.017306322
IUPAC Name4-[5-(thiophen-2-yl)thiophen-2-yl]but-3-yn-1-ol
Traditional Name4-[5-(thiophen-2-yl)thiophen-2-yl]but-3-yn-1-ol
CAS Registry Number1137-87-7
SMILES
OCCC#CC1=CC=C(S1)C1=CC=CS1
InChI Identifier
InChI=1S/C12H10OS2/c13-8-2-1-4-10-6-7-12(15-10)11-5-3-9-14-11/h3,5-7,9,13H,2,8H2
InChI KeyASKPCVROMAYWEF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as bi- and oligothiophenes. These are organic compounds containing two or more linked thiophene rings. Thiophene is a five-member aromatic ring with one sulfur and four carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBi- and oligothiophenes
Sub ClassNot Available
Direct ParentBi- and oligothiophenes
Alternative Parents
Substituents
  • Bithiophene
  • 2,5-disubstituted thiophene
  • Heteroaromatic compound
  • Thiophene
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point68 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility49.52 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.025 g/LALOGPS
logP3.72ALOGPS
logP3.3ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)15.58ChemAxon
pKa (Strongest Basic)-2.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity61.96 m³·mol⁻¹ChemAxon
Polarizability25.82 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+153.2231661259
DarkChem[M-H]-149.92631661259
DeepCCS[M+H]+146.03430932474
DeepCCS[M-H]-143.67630932474
DeepCCS[M-2H]-178.22530932474
DeepCCS[M+Na]+152.88130932474
AllCCS[M+H]+149.032859911
AllCCS[M+H-H2O]+145.032859911
AllCCS[M+NH4]+152.832859911
AllCCS[M+Na]+153.932859911
AllCCS[M-H]-150.032859911
AllCCS[M+Na-2H]-150.032859911
AllCCS[M+HCOO]-150.132859911

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. 5.27 minutes32390414
Predicted by Siyang on May 30, 202212.5917 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.71 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid30.3 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1844.3 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid422.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid158.0 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid242.8 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid298.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid479.0 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 Acid477.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)89.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1108.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid405.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1165.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid361.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid341.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate349.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA352.8 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water36.7 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-[2,2'-Bithiophen-5-yl]-3-butyn-1-olOCCC#CC1=CC=C(S1)C1=CC=CS13286.4Standard polar33892256
4-[2,2'-Bithiophen-5-yl]-3-butyn-1-olOCCC#CC1=CC=C(S1)C1=CC=CS12182.8Standard non polar33892256
4-[2,2'-Bithiophen-5-yl]-3-butyn-1-olOCCC#CC1=CC=C(S1)C1=CC=CS12233.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-[2,2'-Bithiophen-5-yl]-3-butyn-1-ol,1TMS,isomer #1C[Si](C)(C)OCCC#CC1=CC=C(C2=CC=CS2)S12276.1Semi standard non polar33892256
4-[2,2'-Bithiophen-5-yl]-3-butyn-1-ol,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCCC#CC1=CC=C(C2=CC=CS2)S12492.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-[2,2'-Bithiophen-5-yl]-3-butyn-1-ol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0v0r-3590000000-3095b560e49ea743fb262017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-[2,2'-Bithiophen-5-yl]-3-butyn-1-ol GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9220000000-4ff420dc360b23dfbaf42017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-[2,2'-Bithiophen-5-yl]-3-butyn-1-ol 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 - 4-[2,2'-Bithiophen-5-yl]-3-butyn-1-ol 10V, Positive-QTOFsplash10-014r-1090000000-4b3479ea3022d86f59472016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-[2,2'-Bithiophen-5-yl]-3-butyn-1-ol 20V, Positive-QTOFsplash10-0gb9-6790000000-be34fff66941badea14e2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-[2,2'-Bithiophen-5-yl]-3-butyn-1-ol 40V, Positive-QTOFsplash10-0fwa-9600000000-8e65624b7d25bde9cea52016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-[2,2'-Bithiophen-5-yl]-3-butyn-1-ol 10V, Negative-QTOFsplash10-001i-0190000000-918c8b296fa8dcf216d52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-[2,2'-Bithiophen-5-yl]-3-butyn-1-ol 20V, Negative-QTOFsplash10-0089-3890000000-1a2b2517e47fb1a977412016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-[2,2'-Bithiophen-5-yl]-3-butyn-1-ol 40V, Negative-QTOFsplash10-0a4i-9700000000-b0de093abbdb336964402016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-[2,2'-Bithiophen-5-yl]-3-butyn-1-ol 10V, Negative-QTOFsplash10-001i-0090000000-063c2afe190fc1f40ba22021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-[2,2'-Bithiophen-5-yl]-3-butyn-1-ol 20V, Negative-QTOFsplash10-0udi-0190000000-032e243d0be5cb6364762021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-[2,2'-Bithiophen-5-yl]-3-butyn-1-ol 40V, Negative-QTOFsplash10-0ue9-1950000000-194356ff2695b42e8ced2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-[2,2'-Bithiophen-5-yl]-3-butyn-1-ol 10V, Positive-QTOFsplash10-000i-0090000000-35d0b460beb52734e95d2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-[2,2'-Bithiophen-5-yl]-3-butyn-1-ol 20V, Positive-QTOFsplash10-000i-0390000000-6178ef07708305406ce12021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-[2,2'-Bithiophen-5-yl]-3-butyn-1-ol 40V, Positive-QTOFsplash10-06rg-1910000000-9d780ec5c0141ea9492b2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB012862
KNApSAcK IDC00054203
Chemspider ID389320
KEGG Compound IDC04486
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound440357
PDB IDNot Available
ChEBI ID16887
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1842951
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.. .