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Showing metabocard for 5-(4-Chloro-3-hydroxy-1-butynyl)-2,2'-bithiophene (HMDB0033269)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:58:56 UTC
Update Date2022-03-07 02:53:39 UTC
HMDB IDHMDB0033269
Secondary Accession Numbers
  • HMDB33269
Metabolite Identification
Common Name5-(4-Chloro-3-hydroxy-1-butynyl)-2,2'-bithiophene
Description5-(4-Chloro-3-hydroxy-1-butynyl)-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. 5-(4-Chloro-3-hydroxy-1-butynyl)-2,2'-bithiophene has been detected, but not quantified in, herbs and spices. This could make 5-(4-chloro-3-hydroxy-1-butynyl)-2,2'-bithiophene a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 5-(4-Chloro-3-hydroxy-1-butynyl)-2,2'-bithiophene.
Structure
Data?1563862378
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033269 (5-(4-Chloro-3-hydroxy-1-butynyl)-2,2'-bithiophene)


  Mrv0541 05061307012D          

 16 17  0  0  0  0            999 V2000
    3.2088   -0.1553    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
    4.1787    4.5437    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
    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
    2.3838   -0.1553    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
    4.6636    5.2111    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 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3280    5.9648    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  3  3  0  0  0  0
  6  5  1  0  0  0  0
  7  1  2  0  0  0  0
  9  3  1  0  0  0  0
  9  8  1  0  0  0  0
 10  4  1  0  0  0  0
 10  5  2  0  0  0  0
 11  2  2  0  0  0  0
 12  6  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
 15  7  1  0  0  0  0
 15 11  1  0  0  0  0
 16 10  1  0  0  0  0
 16 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0033269 (5-(4-Chloro-3-hydroxy-1-butynyl)-2,2'-bithiophene)

HMDB0033269
     RDKit          3D
5-(4-Chloro-3-hydroxy-1-butynyl)-2,2'-bithiophene
 25 26  0  0  0  0  0  0  0  0999 V2000
    4.7924    2.1717   -0.8842 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5828    1.1283    0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1761    0.7625    0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0125    0.4717    0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5998    0.1324    0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0065   -0.6104    1.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3300   -0.7932    1.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9673   -0.2314    0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3911   -0.2502   -0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4483   -0.8365    0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6535   -0.6943   -0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7174    0.0401   -1.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0893    0.4994   -1.5526 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7077    0.5470   -0.6515 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3617   -0.0592   -0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1804   -1.4687    0.5830 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9173    2.5254   -1.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0101    1.4430    0.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6089   -1.0272    2.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9202   -1.3820    1.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3035   -1.4169    1.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5928   -1.1304    0.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6179    0.2616   -1.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4422    0.2534   -0.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0612   -0.3360   -1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  3  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 14  1  0
  2 15  1  0
 15 16  1  0
 14  5  1  0
 13  9  1  0
  1 17  1  0
  2 18  1  0
  6 19  1  0
  7 20  1  0
 10 21  1  0
 11 22  1  0
 12 23  1  0
 15 24  1  0
 15 25  1  0
M  END
Download

3D SDF for HMDB0033269 (5-(4-Chloro-3-hydroxy-1-butynyl)-2,2'-bithiophene)


  Mrv0541 05061307012D          

 16 17  0  0  0  0            999 V2000
    3.2088   -0.1553    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
    4.1787    4.5437    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
    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
    2.3838   -0.1553    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
    4.6636    5.2111    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 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3280    5.9648    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  3  3  0  0  0  0
  6  5  1  0  0  0  0
  7  1  2  0  0  0  0
  9  3  1  0  0  0  0
  9  8  1  0  0  0  0
 10  4  1  0  0  0  0
 10  5  2  0  0  0  0
 11  2  2  0  0  0  0
 12  6  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
 15  7  1  0  0  0  0
 15 11  1  0  0  0  0
 16 10  1  0  0  0  0
 16 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033269

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H9ClOS2/c13-8-9(14)3-4-10-5-6-12(16-10)11-2-1-7-15-11/h1-2,5-7,9,14H,8H2

> <INCHI_KEY>
GFYWABYZRGXGNU-UHFFFAOYSA-N

> <FORMULA>
C12H9ClOS2

> <MOLECULAR_WEIGHT>
268.782

> <EXACT_MASS>
267.978333997

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
27.945405059042315

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.82

> <JCHEM_LOGP>
3.7379578186666667

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.546966278723328

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8717569496864153

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
66.2194

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.25e-02 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0033269 (5-(4-Chloro-3-hydroxy-1-butynyl)-2,2'-bithiophene)

HMDB0033269
     RDKit          3D
5-(4-Chloro-3-hydroxy-1-butynyl)-2,2'-bithiophene
 25 26  0  0  0  0  0  0  0  0999 V2000
    4.7924    2.1717   -0.8842 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5828    1.1283    0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1761    0.7625    0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0125    0.4717    0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5998    0.1324    0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0065   -0.6104    1.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3300   -0.7932    1.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9673   -0.2314    0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3911   -0.2502   -0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4483   -0.8365    0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6535   -0.6943   -0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7174    0.0401   -1.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0893    0.4994   -1.5526 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7077    0.5470   -0.6515 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3617   -0.0592   -0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1804   -1.4687    0.5830 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9173    2.5254   -1.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0101    1.4430    0.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6089   -1.0272    2.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9202   -1.3820    1.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3035   -1.4169    1.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5928   -1.1304    0.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6179    0.2616   -1.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4422    0.2534   -0.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0612   -0.3360   -1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  3  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 14  1  0
  2 15  1  0
 15 16  1  0
 14  5  1  0
 13  9  1  0
  1 17  1  0
  2 18  1  0
  6 19  1  0
  7 20  1  0
 10 21  1  0
 11 22  1  0
 12 23  1  0
 15 24  1  0
 15 25  1  0
M  END
Download

PDB for HMDB0033269 (5-(4-Chloro-3-hydroxy-1-butynyl)-2,2'-bithiophene)

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       5.990  -0.290   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.466   1.175   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.800   8.482   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       4.450   5.990   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.974   4.525   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.450  -0.290   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       8.705   9.727   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 Cl   UNK     0      11.142  10.812   0.000  0.00  0.00          Cl+0
HETATM   14  O   UNK     0       8.079  11.134   0.000  0.00  0.00           O+0
HETATM   15  S   UNK     0       3.974   1.175   0.000  0.00  0.00           S+0
HETATM   16  S   UNK     0       6.466   4.525   0.000  0.00  0.00           S+0
CONECT    1    2    7                                                       
CONECT    2    1   11                                                       
CONECT    3    4    9                                                       
CONECT    4    3   10                                                       
CONECT    5    6   10                                                       
CONECT    6    5   12                                                       
CONECT    7    1   15                                                       
CONECT    8    9   13                                                       
CONECT    9    3    8   14                                                  
CONECT   10    4    5   16                                                  
CONECT   11    2   12   15                                                  
CONECT   12    6   11   16                                                  
CONECT   13    8                                                            
CONECT   14    9                                                            
CONECT   15    7   11                                                       
CONECT   16   10   12                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END
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3D PDB for HMDB0033269 (5-(4-Chloro-3-hydroxy-1-butynyl)-2,2'-bithiophene)

COMPND    HMDB0033269
HETATM    1  O1  UNL     1       4.792   2.172  -0.884  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.583   1.128   0.014  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.176   0.763   0.133  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.013   0.472   0.249  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.600   0.132   0.367  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.007  -0.610   1.343  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.330  -0.793   1.245  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.967  -0.231   0.191  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.391  -0.250  -0.190  1.00  0.00           C  
HETATM   10  C9  UNL     1      -4.448  -0.837   0.413  1.00  0.00           C  
HETATM   11  C10 UNL     1      -5.653  -0.694  -0.155  1.00  0.00           C  
HETATM   12  C11 UNL     1      -5.717   0.040  -1.311  1.00  0.00           C  
HETATM   13  S1  UNL     1      -4.089   0.499  -1.553  1.00  0.00           S  
HETATM   14  S2  UNL     1      -0.708   0.547  -0.651  1.00  0.00           S  
HETATM   15  C12 UNL     1       5.362  -0.059  -0.478  1.00  0.00           C  
HETATM   16 CL1  UNL     1       5.180  -1.469   0.583  1.00  0.00          CL  
HETATM   17  H1  UNL     1       3.917   2.525  -1.187  1.00  0.00           H  
HETATM   18  H2  UNL     1       5.010   1.443   0.998  1.00  0.00           H  
HETATM   19  H3  UNL     1       0.609  -1.027   2.166  1.00  0.00           H  
HETATM   20  H4  UNL     1      -1.920  -1.382   1.986  1.00  0.00           H  
HETATM   21  H5  UNL     1      -4.303  -1.417   1.353  1.00  0.00           H  
HETATM   22  H6  UNL     1      -6.593  -1.130   0.250  1.00  0.00           H  
HETATM   23  H7  UNL     1      -6.618   0.262  -1.913  1.00  0.00           H  
HETATM   24  H8  UNL     1       6.442   0.253  -0.490  1.00  0.00           H  
HETATM   25  H9  UNL     1       5.061  -0.336  -1.510  1.00  0.00           H  
CONECT    1    2   17
CONECT    2    3   15   18
CONECT    3    4    4    4
CONECT    4    5
CONECT    5    6    6   14
CONECT    6    7   19
CONECT    7    8    8   20
CONECT    8    9   14
CONECT    9   10   10   13
CONECT   10   11   21
CONECT   11   12   12   22
CONECT   12   13   23
CONECT   15   16   24   25
END
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SMILES for HMDB0033269 (5-(4-Chloro-3-hydroxy-1-butynyl)-2,2'-bithiophene)

OC(CCl)C#CC1=CC=C(S1)C1=CC=CS1
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INCHI for HMDB0033269 (5-(4-Chloro-3-hydroxy-1-butynyl)-2,2'-bithiophene)

InChI=1S/C12H9ClOS2/c13-8-9(14)3-4-10-5-6-12(16-10)11-2-1-7-15-11/h1-2,5-7,9,14H,8H2
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Synonyms
ValueSource
1-chloro-4-[5-(3-Thienyl)-2-thienyl]-3-butyn-2-ol, 8ciHMDB
Chemical FormulaC12H9ClOS2
Average Molecular Weight268.782
Monoisotopic Molecular Weight267.978333997
IUPAC Name1-chloro-4-[5-(thiophen-2-yl)thiophen-2-yl]but-3-yn-2-ol
Traditional Name1-chloro-4-[5-(thiophen-2-yl)thiophen-2-yl]but-3-yn-2-ol
CAS Registry Number1020-03-7
SMILES
OC(CCl)C#CC1=CC=C(S1)C1=CC=CS1
InChI Identifier
InChI=1S/C12H9ClOS2/c13-8-9(14)3-4-10-5-6-12(16-10)11-2-1-7-15-11/h1-2,5-7,9,14H,8H2
InChI KeyGFYWABYZRGXGNU-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
  • Secondary alcohol
  • Halohydrin
  • Chlorohydrin
  • Alcohol
  • Organooxygen compound
  • Organochloride
  • Organohalogen compound
  • Organic oxygen compound
  • Alkyl halide
  • Alkyl chloride
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point55 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.022 g/LALOGPS
logP3.82ALOGPS
logP3.74ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)12.55ChemAxon
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity66.22 m³·mol⁻¹ChemAxon
Polarizability27.95 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
DeepCCS[M+H]+153.08230932474
DeepCCS[M-H]-150.72430932474
DeepCCS[M-2H]-184.71130932474
DeepCCS[M+Na]+160.29730932474
AllCCS[M+H]+155.432859911
AllCCS[M+H-H2O]+151.632859911
AllCCS[M+NH4]+158.932859911
AllCCS[M+Na]+159.932859911
AllCCS[M-H]-153.232859911
AllCCS[M+Na-2H]-153.132859911
AllCCS[M+HCOO]-153.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
5-(4-Chloro-3-hydroxy-1-butynyl)-2,2'-bithiopheneOC(CCl)C#CC1=CC=C(S1)C1=CC=CS13300.2Standard polar33892256
5-(4-Chloro-3-hydroxy-1-butynyl)-2,2'-bithiopheneOC(CCl)C#CC1=CC=C(S1)C1=CC=CS12255.8Standard non polar33892256
5-(4-Chloro-3-hydroxy-1-butynyl)-2,2'-bithiopheneOC(CCl)C#CC1=CC=C(S1)C1=CC=CS12344.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
5-(4-Chloro-3-hydroxy-1-butynyl)-2,2'-bithiophene,1TMS,isomer #1C[Si](C)(C)OC(C#CC1=CC=C(C2=CC=CS2)S1)CCl2394.5Semi standard non polar33892256
5-(4-Chloro-3-hydroxy-1-butynyl)-2,2'-bithiophene,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(C#CC1=CC=C(C2=CC=CS2)S1)CCl2624.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 5-(4-Chloro-3-hydroxy-1-butynyl)-2,2'-bithiophene GC-MS (Non-derivatized) - 70eV, Positivesplash10-00kr-5950000000-2d0a278dae28cdbdbd082017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-(4-Chloro-3-hydroxy-1-butynyl)-2,2'-bithiophene GC-MS (1 TMS) - 70eV, Positivesplash10-00dr-9431000000-a63761a5ce473bb6fc622017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-(4-Chloro-3-hydroxy-1-butynyl)-2,2'-bithiophene 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 - 5-(4-Chloro-3-hydroxy-1-butynyl)-2,2'-bithiophene 10V, Positive-QTOFsplash10-0gb9-0090000000-e74c103a9c33263835a02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-(4-Chloro-3-hydroxy-1-butynyl)-2,2'-bithiophene 20V, Positive-QTOFsplash10-0fsi-1980000000-6f7b23bbe7a9a6deeb382016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-(4-Chloro-3-hydroxy-1-butynyl)-2,2'-bithiophene 40V, Positive-QTOFsplash10-0mi5-6950000000-7839016e67fd378f0fc42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-(4-Chloro-3-hydroxy-1-butynyl)-2,2'-bithiophene 10V, Negative-QTOFsplash10-014i-0290000000-943a5b6233a50119524c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-(4-Chloro-3-hydroxy-1-butynyl)-2,2'-bithiophene 20V, Negative-QTOFsplash10-00lr-2390000000-bf777eef218cc05a9a7f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-(4-Chloro-3-hydroxy-1-butynyl)-2,2'-bithiophene 40V, Negative-QTOFsplash10-0a4i-9510000000-5bc6fe3e68b20bb5d1c82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-(4-Chloro-3-hydroxy-1-butynyl)-2,2'-bithiophene 10V, Negative-QTOFsplash10-014i-0090000000-98bc4540e042afc47bcb2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-(4-Chloro-3-hydroxy-1-butynyl)-2,2'-bithiophene 20V, Negative-QTOFsplash10-0159-1290000000-38842e90e17be37dd6b02021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-(4-Chloro-3-hydroxy-1-butynyl)-2,2'-bithiophene 40V, Negative-QTOFsplash10-001i-5910000000-734f02d61ee2659351082021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-(4-Chloro-3-hydroxy-1-butynyl)-2,2'-bithiophene 10V, Positive-QTOFsplash10-014i-0090000000-ed0606ff80d68dc690582021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-(4-Chloro-3-hydroxy-1-butynyl)-2,2'-bithiophene 20V, Positive-QTOFsplash10-014i-0090000000-aeafcb553e0eacb315e42021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-(4-Chloro-3-hydroxy-1-butynyl)-2,2'-bithiophene 40V, Positive-QTOFsplash10-03dl-0920000000-3ff17f1d1ffb789a03102021-09-24Wishart 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 IDFDB011292
KNApSAcK IDC00054206
Chemspider ID35013572
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound85528914
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 References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .