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Showing metabocard for 5-Ethynyl-5'-(1-propynyl)-2,2'-bithiophene (HMDB0029735)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:32:19 UTC
Update Date2022-03-07 02:52:16 UTC
HMDB IDHMDB0029735
Secondary Accession Numbers
  • HMDB29735
Metabolite Identification
Common Name5-Ethynyl-5'-(1-propynyl)-2,2'-bithiophene
Description5-Ethynyl-5'-(1-propynyl)-2,2'-bithiophene, also known as 2-(5-ethynylthiophen-2-yl)-5-prop-1-ynyl-thiophene, 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. Based on a literature review very few articles have been published on 5-Ethynyl-5'-(1-propynyl)-2,2'-bithiophene.
Structure
Data?1582753457
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029735 (5-Ethynyl-5'-(1-propynyl)-2,2'-bithiophene)


  Mrv0541 05061304512D          

 15 16  0  0  0  0            999 V2000
    4.6636    5.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4140   -1.4901    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
    1.8989   -0.8227    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
    3.2088   -0.1553    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
    3.4638    0.6294    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
    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
    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
  3  1  1  0  0  0  0
  4  2  3  0  0  0  0
  5  3  3  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  4  1  0  0  0  0
 10  6  2  0  0  0  0
 11  5  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  2  0  0  0  0
 13  9  2  0  0  0  0
 13 12  1  0  0  0  0
 14 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15 11  1  0  0  0  0
 15 13  1  0  0  0  0
M  END
Download

3D MOL for HMDB0029735 (5-Ethynyl-5'-(1-propynyl)-2,2'-bithiophene)

HMDB0029735
     RDKit          3D
5-Ethynyl-5'-(1-propynyl)-2,2'-bithiophene
 23 24  0  0  0  0  0  0  0  0999 V2000
   -6.4682   -1.8388    1.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4365   -1.4174    0.9650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1854   -0.9117    0.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000   -0.1488   -0.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7432    0.2008   -1.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7532   -0.2387   -0.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3013   -0.0045   -0.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3779    0.7009   -1.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7084    0.7735   -1.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2820    0.1324   -0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6767    0.0422    0.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8537   -0.0211    0.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2703   -0.0729    0.9976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9387   -0.5493    0.7524 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5984   -1.1201    1.0049 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3724   -2.2025    1.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8854    0.1487   -1.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5014    0.8239   -1.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1773    1.1872   -2.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3720    1.3193   -1.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7391   -1.0375    0.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8586    0.7111    0.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3450    0.1276    2.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  2  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  3  0
 12 13  1  0
 10 14  1  0
  6 15  1  0
 15  3  1  0
 14  7  1  0
  1 16  1  0
  4 17  1  0
  5 18  1  0
  8 19  1  0
  9 20  1  0
 13 21  1  0
 13 22  1  0
 13 23  1  0
M  END
Download

3D SDF for HMDB0029735 (5-Ethynyl-5'-(1-propynyl)-2,2'-bithiophene)


  Mrv0541 05061304512D          

 15 16  0  0  0  0            999 V2000
    4.6636    5.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4140   -1.4901    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
    1.8989   -0.8227    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
    3.2088   -0.1553    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
    3.4638    0.6294    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
    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
    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
  3  1  1  0  0  0  0
  4  2  3  0  0  0  0
  5  3  3  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  4  1  0  0  0  0
 10  6  2  0  0  0  0
 11  5  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  2  0  0  0  0
 13  9  2  0  0  0  0
 13 12  1  0  0  0  0
 14 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15 11  1  0  0  0  0
 15 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029735

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H8S2/c1-3-5-11-7-9-13(15-11)12-8-6-10(4-2)14-12/h2,6-9H,1H3

> <INCHI_KEY>
DZJGBWIIRBMCFS-UHFFFAOYSA-N

> <FORMULA>
C13H8S2

> <MOLECULAR_WEIGHT>
228.333

> <EXACT_MASS>
228.006741636

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
25.7263162029024

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(5-ethynylthiophen-2-yl)-5-(prop-1-yn-1-yl)thiophene

> <ALOGPS_LOGP>
4.34

> <JCHEM_LOGP>
4.577746771999999

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-8.624168432902849

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
60.38759999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(5-ethynylthiophen-2-yl)-5-(prop-1-yn-1-yl)thiophene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0029735 (5-Ethynyl-5'-(1-propynyl)-2,2'-bithiophene)

HMDB0029735
     RDKit          3D
5-Ethynyl-5'-(1-propynyl)-2,2'-bithiophene
 23 24  0  0  0  0  0  0  0  0999 V2000
   -6.4682   -1.8388    1.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4365   -1.4174    0.9650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1854   -0.9117    0.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000   -0.1488   -0.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7432    0.2008   -1.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7532   -0.2387   -0.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3013   -0.0045   -0.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3779    0.7009   -1.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7084    0.7735   -1.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2820    0.1324   -0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6767    0.0422    0.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8537   -0.0211    0.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2703   -0.0729    0.9976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9387   -0.5493    0.7524 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5984   -1.1201    1.0049 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3724   -2.2025    1.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8854    0.1487   -1.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5014    0.8239   -1.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1773    1.1872   -2.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3720    1.3193   -1.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7391   -1.0375    0.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8586    0.7111    0.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3450    0.1276    2.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  2  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  3  0
 12 13  1  0
 10 14  1  0
  6 15  1  0
 15  3  1  0
 14  7  1  0
  1 16  1  0
  4 17  1  0
  5 18  1  0
  8 19  1  0
  9 20  1  0
 13 21  1  0
 13 22  1  0
 13 23  1  0
M  END
Download

PDB for HMDB0029735 (5-Ethynyl-5'-(1-propynyl)-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       8.705   9.727   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.639  -2.782   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       3.545  -1.536   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.895   7.236   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.990  -0.290   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.450   5.990   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.466   1.175   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.974   4.525   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.450  -0.290   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.990   5.990   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.220   2.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.220   3.620   0.000  0.00  0.00           C+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    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2   10                                                       
CONECT    5    3   11                                                       
CONECT    6    8   10                                                       
CONECT    7    9   11                                                       
CONECT    8    6   12                                                       
CONECT    9    7   13                                                       
CONECT   10    4    6   14                                                  
CONECT   11    5    7   15                                                  
CONECT   12    8   13   14                                                  
CONECT   13    9   12   15                                                  
CONECT   14   10   12                                                       
CONECT   15   11   13                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END
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3D PDB for HMDB0029735 (5-Ethynyl-5'-(1-propynyl)-2,2'-bithiophene)

COMPND    HMDB0029735
HETATM    1  C1  UNL     1      -6.468  -1.839   1.428  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.436  -1.417   0.965  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.185  -0.912   0.417  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.000  -0.149  -0.702  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.743   0.201  -1.013  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.753  -0.239  -0.180  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.301  -0.004  -0.283  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.378   0.701  -1.230  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.708   0.774  -1.111  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.282   0.132  -0.045  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.677   0.042   0.331  1.00  0.00           C  
HETATM   12  C12 UNL     1       4.854  -0.021   0.630  1.00  0.00           C  
HETATM   13  C13 UNL     1       6.270  -0.073   0.998  1.00  0.00           C  
HETATM   14  S1  UNL     1       0.939  -0.549   0.752  1.00  0.00           S  
HETATM   15  S2  UNL     1      -2.598  -1.120   1.005  1.00  0.00           S  
HETATM   16  H1  UNL     1      -7.372  -2.203   1.843  1.00  0.00           H  
HETATM   17  H2  UNL     1      -4.885   0.149  -1.303  1.00  0.00           H  
HETATM   18  H3  UNL     1      -2.501   0.824  -1.912  1.00  0.00           H  
HETATM   19  H4  UNL     1      -0.177   1.187  -2.060  1.00  0.00           H  
HETATM   20  H5  UNL     1       2.372   1.319  -1.820  1.00  0.00           H  
HETATM   21  H6  UNL     1       6.739  -1.037   0.746  1.00  0.00           H  
HETATM   22  H7  UNL     1       6.859   0.711   0.443  1.00  0.00           H  
HETATM   23  H8  UNL     1       6.345   0.128   2.100  1.00  0.00           H  
CONECT    1    2    2    2   16
CONECT    2    3
CONECT    3    4    4   15
CONECT    4    5   17
CONECT    5    6    6   18
CONECT    6    7   15
CONECT    7    8    8   14
CONECT    8    9   19
CONECT    9   10   10   20
CONECT   10   11   14
CONECT   11   12   12   12
CONECT   12   13
CONECT   13   21   22   23
END
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SMILES for HMDB0029735 (5-Ethynyl-5'-(1-propynyl)-2,2'-bithiophene)

CC#CC1=CC=C(S1)C1=CC=C(S1)C#C
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INCHI for HMDB0029735 (5-Ethynyl-5'-(1-propynyl)-2,2'-bithiophene)

InChI=1S/C13H8S2/c1-3-5-11-7-9-13(15-11)12-8-6-10(4-2)14-12/h2,6-9H,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-(5-Ethynylthiophen-2-yl)-5-prop-1-ynyl-thiopheneHMDB
Chemical FormulaC13H8S2
Average Molecular Weight228.333
Monoisotopic Molecular Weight228.006741636
IUPAC Name2-(5-ethynylthiophen-2-yl)-5-(prop-1-yn-1-yl)thiophene
Traditional Name2-(5-ethynylthiophen-2-yl)-5-(prop-1-yn-1-yl)thiophene
CAS Registry Number17257-07-7
SMILES
CC#CC1=CC=C(S1)C1=CC=C(S1)C#C
InChI Identifier
InChI=1S/C13H8S2/c1-3-5-11-7-9-13(15-11)12-8-6-10(4-2)14-12/h2,6-9H,1H3
InChI KeyDZJGBWIIRBMCFS-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
  • Acetylide
  • 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
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point75 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility4.65 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0043 g/LALOGPS
logP4.34ALOGPS
logP4.58ChemAxon
logS-4.7ALOGPS
pKa (Strongest Basic)-8.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity60.39 m³·mol⁻¹ChemAxon
Polarizability25.73 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]+152.831661259
DarkChem[M-H]-150.5931661259
DeepCCS[M+H]+141.80330932474
DeepCCS[M-H]-139.40730932474
DeepCCS[M-2H]-174.38330932474
DeepCCS[M+Na]+149.07530932474
AllCCS[M+H]+145.232859911
AllCCS[M+H-H2O]+140.932859911
AllCCS[M+NH4]+149.132859911
AllCCS[M+Na]+150.332859911
AllCCS[M-H]-137.132859911
AllCCS[M+Na-2H]-136.632859911
AllCCS[M+HCOO]-136.232859911

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. 6.68 minutes32390414
Predicted by Siyang on May 30, 202217.8515 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20220.59 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2292.3 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid700.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid252.5 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid459.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid362.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid704.4 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 Acid705.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)202.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1535.0 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid570.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1373.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid558.0 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid451.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate558.3 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA522.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water49.3 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
5-Ethynyl-5'-(1-propynyl)-2,2'-bithiopheneCC#CC1=CC=C(S1)C1=CC=C(S1)C#C2800.8Standard polar33892256
5-Ethynyl-5'-(1-propynyl)-2,2'-bithiopheneCC#CC1=CC=C(S1)C1=CC=C(S1)C#C2097.8Standard non polar33892256
5-Ethynyl-5'-(1-propynyl)-2,2'-bithiopheneCC#CC1=CC=C(S1)C1=CC=C(S1)C#C2142.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 5-Ethynyl-5'-(1-propynyl)-2,2'-bithiophene GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fb9-3690000000-eac3703d201c660e87a12017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Ethynyl-5'-(1-propynyl)-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-Ethynyl-5'-(1-propynyl)-2,2'-bithiophene 10V, Positive-QTOFsplash10-004i-0090000000-c06d61a49cfa9ba56c9a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethynyl-5'-(1-propynyl)-2,2'-bithiophene 20V, Positive-QTOFsplash10-004i-2790000000-5b4b9fc586f201c1abc72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethynyl-5'-(1-propynyl)-2,2'-bithiophene 40V, Positive-QTOFsplash10-0udi-9410000000-a0f50a3be304a268035e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethynyl-5'-(1-propynyl)-2,2'-bithiophene 10V, Negative-QTOFsplash10-004i-0190000000-24de8642e3846ccf4a322016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethynyl-5'-(1-propynyl)-2,2'-bithiophene 20V, Negative-QTOFsplash10-0059-1960000000-76b9f0e2e7232e3271db2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethynyl-5'-(1-propynyl)-2,2'-bithiophene 40V, Negative-QTOFsplash10-0159-9500000000-4d1a22010b242e61d9fd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethynyl-5'-(1-propynyl)-2,2'-bithiophene 10V, Negative-QTOFsplash10-004i-0090000000-281e52c771987e958a6d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethynyl-5'-(1-propynyl)-2,2'-bithiophene 20V, Negative-QTOFsplash10-004i-0090000000-281e52c771987e958a6d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethynyl-5'-(1-propynyl)-2,2'-bithiophene 40V, Negative-QTOFsplash10-055f-0920000000-512c7946e47f6adebdb92021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethynyl-5'-(1-propynyl)-2,2'-bithiophene 10V, Positive-QTOFsplash10-004i-0090000000-fed402be6cd11ff790342021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethynyl-5'-(1-propynyl)-2,2'-bithiophene 20V, Positive-QTOFsplash10-004i-0090000000-fed402be6cd11ff790342021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethynyl-5'-(1-propynyl)-2,2'-bithiophene 40V, Positive-QTOFsplash10-0w5a-4910000000-856ca74946eaeadcc6032021-09-24Wishart 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 IDFDB000931
KNApSAcK IDNot Available
Chemspider ID154080
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound176914
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1811011
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.. .