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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:51:06 UTC

Update Date

2022-03-07 02:53:25 UTC

HMDB ID

HMDB0032670

Secondary Accession Numbers

HMDB32670

Metabolite Identification

Common Name

2-[(5-Methylsulfinyl)-4-penten-2-ynylidene]-1,6-dioxaspiro[4.4]non-3-ene

Description

2-[(5-Methylsulfinyl)-4-penten-2-ynylidene]-1,6-dioxaspiro[4.4]non-3-ene belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals. 2-[(5-Methylsulfinyl)-4-penten-2-ynylidene]-1,6-dioxaspiro[4.4]non-3-ene has been detected, but not quantified in, herbs and spices. This could make 2-[(5-methylsulfinyl)-4-penten-2-ynylidene]-1,6-dioxaspiro[4.4]non-3-ene a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-[(5-Methylsulfinyl)-4-penten-2-ynylidene]-1,6-dioxaspiro[4.4]non-3-ene.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0032670
     RDKit          3D
2-[(5-Methylsulfinyl)-4-penten-2-ynylidene]-1,6-dioxaspiro[4.4]non-3-ene
 31 32  0  0  0  0  0  0  0  0999 V2000
    4.7524   -1.0504    0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0618    0.6670    0.6586 S   0  0  0  0  0  4  0  0  0  0  0  0
    4.2190    1.1068    1.8450 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8908    1.7350   -0.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7396    2.2539   -1.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5460    1.9405   -0.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5538    1.6736    0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3875    1.3407    1.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5993    0.5915    0.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6053    0.0259   -0.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7180   -0.6658   -0.9463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5200   -0.5977    0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9010   -0.0343    0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7951   -1.1563    0.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8878   -1.8093    1.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6851   -1.8450    0.8834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7695    0.1963    1.1758 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9835   -1.4992    0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4834   -1.1979   -0.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7024   -1.6092    0.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7712    1.9903   -1.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7294    2.9032   -1.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3236    1.7280    2.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1791    0.1475   -1.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9912   -1.2000   -1.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0693    0.2022   -1.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0647    0.8316    0.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7354   -0.8064    0.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9479   -1.9061   -0.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2052   -2.8256    1.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8288   -1.1307    2.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  3  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 12 17  1  0
 17  9  1  0
 16 12  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  4 21  1  0
  5 22  1  0
  8 23  1  0
 10 24  1  0
 11 25  1  0
 13 26  1  0
 13 27  1  0
 14 28  1  0
 14 29  1  0
 15 30  1  0
 15 31  1  0
M  END


  Mrv0541 05061308062D          

 17 18  0  0  0  0            999 V2000
    4.9726    2.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7139    0.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9602   -0.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4676    0.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2065   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5391    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7545    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5538    1.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5391    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1327    1.4916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7545   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8863    1.8272    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  3  0  0  0  0
  4  2  1  0  0  0  0
  6  3  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  2  0  0  0  0
 10  5  1  0  0  0  0
 11  4  2  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 13  9  1  0  0  0  0
 15 10  1  0  0  0  0
 15 13  1  0  0  0  0
 16 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17  1  1  0  0  0  0
 17 11  1  0  0  0  0
 17 14  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032670

> <DATABASE_NAME>
hmdb

> <SMILES>
CS(=O)\C=C/C#C\C=C1\OC2(CCCO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H14O3S/c1-17(14)11-4-2-3-6-12-7-9-13(16-12)8-5-10-15-13/h4,6-7,9,11H,5,8,10H2,1H3/b11-4-,12-6+

> <INCHI_KEY>
HGPOBYCDHSNTNP-QFQHGIJPSA-N

> <FORMULA>
C13H14O3S

> <MOLECULAR_WEIGHT>
250.313

> <EXACT_MASS>
250.066365004

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
26.512648936206194

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-2-[(4Z)-5-methanesulfinylpent-4-en-2-yn-1-ylidene]-1,6-dioxaspiro[4.4]non-3-ene

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
0.6094844959999997

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.39639244908533

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
72.99870000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-2-[(4Z)-5-methanesulfinylpent-4-en-2-yn-1-ylidene]-1,6-dioxaspiro[4.4]non-3-ene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0032670
     RDKit          3D
2-[(5-Methylsulfinyl)-4-penten-2-ynylidene]-1,6-dioxaspiro[4.4]non-3-ene
 31 32  0  0  0  0  0  0  0  0999 V2000
    4.7524   -1.0504    0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0618    0.6670    0.6586 S   0  0  0  0  0  4  0  0  0  0  0  0
    4.2190    1.1068    1.8450 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8908    1.7350   -0.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7396    2.2539   -1.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5460    1.9405   -0.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5538    1.6736    0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3875    1.3407    1.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5993    0.5915    0.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6053    0.0259   -0.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7180   -0.6658   -0.9463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5200   -0.5977    0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9010   -0.0343    0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7951   -1.1563    0.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8878   -1.8093    1.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6851   -1.8450    0.8834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7695    0.1963    1.1758 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9835   -1.4992    0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4834   -1.1979   -0.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7024   -1.6092    0.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7712    1.9903   -1.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7294    2.9032   -1.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3236    1.7280    2.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1791    0.1475   -1.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9912   -1.2000   -1.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0693    0.2022   -1.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0647    0.8316    0.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7354   -0.8064    0.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9479   -1.9061   -0.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2052   -2.8256    1.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8288   -1.1307    2.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  3  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 12 17  1  0
 17  9  1  0
 16 12  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  4 21  1  0
  5 22  1  0
  8 23  1  0
 10 24  1  0
 11 25  1  0
 13 26  1  0
 13 27  1  0
 14 28  1  0
 14 29  1  0
 15 30  1  0
 15 31  1  0
M  END

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       9.282   4.942   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.799   0.348   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.392  -0.279   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.206   0.974   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.985  -0.905   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.740   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.465  -0.476   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.275   2.016   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.367   2.505   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.740   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.370   0.770   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       7.714   2.784   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       1.465   2.016   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       3.275  -0.476   0.000  0.00  0.00           O+0
HETATM   17  S   UNK     0       9.121   3.411   0.000  0.00  0.00           S+0
CONECT    1   17                                                            
CONECT    2    3    4                                                       
CONECT    3    2    6                                                       
CONECT    4    2   11                                                       
CONECT    5    8   10                                                       
CONECT    6    3   12                                                       
CONECT    7    9   12                                                       
CONECT    8    5   13                                                       
CONECT    9    7   13                                                       
CONECT   10    5   15                                                       
CONECT   11    4   17                                                       
CONECT   12    6    7   16                                                  
CONECT   13    8    9   15   16                                             
CONECT   14   17                                                            
CONECT   15   10   13                                                       
CONECT   16   12   13                                                       
CONECT   17    1   11   14                                                  
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

COMPND    HMDB0032670
HETATM    1  C1  UNL     1       4.752  -1.050   0.231  1.00  0.00           C  
HETATM    2  S1  UNL     1       5.062   0.667   0.659  1.00  0.00           S  
HETATM    3  O1  UNL     1       4.219   1.107   1.845  1.00  0.00           O  
HETATM    4  C2  UNL     1       4.891   1.735  -0.720  1.00  0.00           C  
HETATM    5  C3  UNL     1       3.740   2.254  -1.109  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.546   1.941  -0.378  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.554   1.674   0.254  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.388   1.341   1.019  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.599   0.592   0.554  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.605   0.026  -0.786  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.718  -0.666  -0.946  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.520  -0.598   0.287  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.901  -0.034   0.044  1.00  0.00           C  
HETATM   14  C12 UNL     1      -4.795  -1.156   0.528  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.888  -1.809   1.578  1.00  0.00           C  
HETATM   16  O2  UNL     1      -2.685  -1.845   0.883  1.00  0.00           O  
HETATM   17  O3  UNL     1      -1.770   0.196   1.176  1.00  0.00           O  
HETATM   18  H1  UNL     1       3.984  -1.499   0.914  1.00  0.00           H  
HETATM   19  H2  UNL     1       4.483  -1.198  -0.817  1.00  0.00           H  
HETATM   20  H3  UNL     1       5.702  -1.609   0.428  1.00  0.00           H  
HETATM   21  H4  UNL     1       5.771   1.990  -1.291  1.00  0.00           H  
HETATM   22  H5  UNL     1       3.729   2.903  -1.971  1.00  0.00           H  
HETATM   23  H6  UNL     1       0.324   1.728   2.027  1.00  0.00           H  
HETATM   24  H7  UNL     1       0.179   0.148  -1.544  1.00  0.00           H  
HETATM   25  H8  UNL     1      -1.991  -1.200  -1.854  1.00  0.00           H  
HETATM   26  H9  UNL     1      -4.069   0.202  -1.023  1.00  0.00           H  
HETATM   27  H10 UNL     1      -4.065   0.832   0.706  1.00  0.00           H  
HETATM   28  H11 UNL     1      -5.735  -0.806   0.966  1.00  0.00           H  
HETATM   29  H12 UNL     1      -4.948  -1.906  -0.298  1.00  0.00           H  
HETATM   30  H13 UNL     1      -4.205  -2.826   1.825  1.00  0.00           H  
HETATM   31  H14 UNL     1      -3.829  -1.131   2.452  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3    3    4
CONECT    4    5    5   21
CONECT    5    6   22
CONECT    6    7    7    7
CONECT    7    8
CONECT    8    9    9   23
CONECT    9   10   17
CONECT   10   11   11   24
CONECT   11   12   25
CONECT   12   13   16   17
CONECT   13   14   26   27
CONECT   14   15   28   29
CONECT   15   16   30   31
END

HMDB0032670
     RDKit          3D
2-[(5-Methylsulfinyl)-4-penten-2-ynylidene]-1,6-dioxaspiro[4.4]non-3-ene
 31 32  0  0  0  0  0  0  0  0999 V2000
    4.7524   -1.0504    0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0618    0.6670    0.6586 S   0  0  0  0  0  4  0  0  0  0  0  0
    4.2190    1.1068    1.8450 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8908    1.7350   -0.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7396    2.2539   -1.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5460    1.9405   -0.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5538    1.6736    0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3875    1.3407    1.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5993    0.5915    0.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6053    0.0259   -0.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7180   -0.6658   -0.9463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5200   -0.5977    0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9010   -0.0343    0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7951   -1.1563    0.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8878   -1.8093    1.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6851   -1.8450    0.8834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7695    0.1963    1.1758 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9835   -1.4992    0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4834   -1.1979   -0.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7024   -1.6092    0.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7712    1.9903   -1.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7294    2.9032   -1.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3236    1.7280    2.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1791    0.1475   -1.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9912   -1.2000   -1.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0693    0.2022   -1.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0647    0.8316    0.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7354   -0.8064    0.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9479   -1.9061   -0.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2052   -2.8256    1.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8288   -1.1307    2.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  3  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 12 17  1  0
 17  9  1  0
 16 12  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  4 21  1  0
  5 22  1  0
  8 23  1  0
 10 24  1  0
 11 25  1  0
 13 26  1  0
 13 27  1  0
 14 28  1  0
 14 29  1  0
 15 30  1  0
 15 31  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-[(5-Methylsulphinyl)-4-penten-2-ynylidene]-1,6-dioxaspiro[4.4]non-3-ene	Generator
(2E)-2-[(4Z)-5-Methanesulphinylpent-4-en-2-yn-1-ylidene]-1,6-dioxaspiro[4.4]non-3-ene	HMDB
(7Z,11E)-2-(5-Methylsulphinyl-2-pentyn-4-enylidene)-1,6-dioxaspiro[4.4]non-3-ene	HMDB

Chemical Formula

C₁₃H₁₄O₃S

Average Molecular Weight

250.313

Monoisotopic Molecular Weight

250.066365004

IUPAC Name

(2E)-2-[(4Z)-5-methanesulfinylpent-4-en-2-yn-1-ylidene]-1,6-dioxaspiro[4.4]non-3-ene

Traditional Name

(2E)-2-[(4Z)-5-methanesulfinylpent-4-en-2-yn-1-ylidene]-1,6-dioxaspiro[4.4]non-3-ene

CAS Registry Number

Not Available

SMILES

CS(=O)\C=C/C#C\C=C1\OC2(CCCO2)C=C1

InChI Identifier

InChI=1S/C13H14O3S/c1-17(14)11-4-2-3-6-12-7-9-13(16-12)8-5-10-15-13/h4,6-7,9,11H,5,8,10H2,1H3/b11-4-,12-6+

InChI Key

HGPOBYCDHSNTNP-QFQHGIJPSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Ketals

Alternative Parents

Substituents

Ketal
Tetrahydrofuran
Dihydrofuran
Sulfoxide
Oxacycle
Organoheterocyclic compound
Sulfinyl compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0032670)
Cytoplasm (HMDB: HMDB0032670)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032670)

Source

Exogenous

Food

Food (HMDB: HMDB0032670)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0032670)

Not Available

Nutrient (HMDB: HMDB0032670)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.17 g/L	ALOGPS
logP	2.02	ALOGPS
logP	0.61	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	35.53 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	73 m³·mol⁻¹	ChemAxon
Polarizability	26.51 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	154.977	30932474
DeepCCS	[M-H]-	152.581	30932474
DeepCCS	[M-2H]-	185.582	30932474
DeepCCS	[M+Na]+	160.889	30932474
AllCCS	[M+H]+	158.1	32859911
AllCCS	[M+H-H2O]+	154.3	32859911
AllCCS	[M+NH4]+	161.7	32859911
AllCCS	[M+Na]+	162.7	32859911
AllCCS	[M-H]-	161.5	32859911
AllCCS	[M+Na-2H]-	161.7	32859911
AllCCS	[M+HCOO]-	162.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-[(5-Methylsulfinyl)-4-penten-2-ynylidene]-1,6-dioxaspiro[4.4]non-3-ene	CS(=O)\C=C/C#C\C=C1\OC2(CCCO2)C=C1	3225.9	Standard polar	33892256
2-[(5-Methylsulfinyl)-4-penten-2-ynylidene]-1,6-dioxaspiro[4.4]non-3-ene	CS(=O)\C=C/C#C\C=C1\OC2(CCCO2)C=C1	2132.5	Standard non polar	33892256
2-[(5-Methylsulfinyl)-4-penten-2-ynylidene]-1,6-dioxaspiro[4.4]non-3-ene	CS(=O)\C=C/C#C\C=C1\OC2(CCCO2)C=C1	2305.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(5-Methylsulfinyl)-4-penten-2-ynylidene]-1,6-dioxaspiro[4.4]non-3-ene GC-MS (Non-derivatized) - 70eV, Positive	splash10-000f-9450000000-4d6bbf1ecf79447b4da9	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(5-Methylsulfinyl)-4-penten-2-ynylidene]-1,6-dioxaspiro[4.4]non-3-ene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[(5-Methylsulfinyl)-4-penten-2-ynylidene]-1,6-dioxaspiro[4.4]non-3-ene 10V, Positive-QTOF	splash10-0udi-3590000000-14cbbe48015e7afd0541	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[(5-Methylsulfinyl)-4-penten-2-ynylidene]-1,6-dioxaspiro[4.4]non-3-ene 20V, Positive-QTOF	splash10-0f6x-4930000000-a47c1e80e566bb3d9663	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[(5-Methylsulfinyl)-4-penten-2-ynylidene]-1,6-dioxaspiro[4.4]non-3-ene 40V, Positive-QTOF	splash10-0udl-9600000000-a6b2d35d16a216ca905c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[(5-Methylsulfinyl)-4-penten-2-ynylidene]-1,6-dioxaspiro[4.4]non-3-ene 10V, Negative-QTOF	splash10-03dj-9240000000-ca83b01d732a28b9fd6c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[(5-Methylsulfinyl)-4-penten-2-ynylidene]-1,6-dioxaspiro[4.4]non-3-ene 20V, Negative-QTOF	splash10-03di-9000000000-e0b9d2533e1b718ac8a5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[(5-Methylsulfinyl)-4-penten-2-ynylidene]-1,6-dioxaspiro[4.4]non-3-ene 40V, Negative-QTOF	splash10-03di-9000000000-0cf9f5d193fc8193cf5e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[(5-Methylsulfinyl)-4-penten-2-ynylidene]-1,6-dioxaspiro[4.4]non-3-ene 10V, Negative-QTOF	splash10-0002-2090000000-66fc63844ccbaa6d768c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[(5-Methylsulfinyl)-4-penten-2-ynylidene]-1,6-dioxaspiro[4.4]non-3-ene 20V, Negative-QTOF	splash10-0002-9380000000-92214656543836aeaa2f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[(5-Methylsulfinyl)-4-penten-2-ynylidene]-1,6-dioxaspiro[4.4]non-3-ene 40V, Negative-QTOF	splash10-03fu-7910000000-c136aa016eb70c2f00b5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[(5-Methylsulfinyl)-4-penten-2-ynylidene]-1,6-dioxaspiro[4.4]non-3-ene 10V, Positive-QTOF	splash10-0udi-0490000000-2356178aa842ae153e07	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[(5-Methylsulfinyl)-4-penten-2-ynylidene]-1,6-dioxaspiro[4.4]non-3-ene 20V, Positive-QTOF	splash10-07vu-1960000000-3e636497ef8f568ddaaf	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[(5-Methylsulfinyl)-4-penten-2-ynylidene]-1,6-dioxaspiro[4.4]non-3-ene 40V, Positive-QTOF	splash10-0gdr-3910000000-1e8147469545899e69f8	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB013426

KNApSAcK ID

Not Available

Chemspider ID

10275814

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14540702

PDB ID

Not Available

ChEBI ID

174290

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 2-[(5-Methylsulfinyl)-4-penten-2-ynylidene]-1,6-dioxaspiro[4.4]non-3-ene (HMDB0032670)

MOL for HMDB0032670 (2-[(5-Methylsulfinyl)-4-penten-2-ynylidene]-1,6-dioxaspiro[4.4]non-3-ene)

3D MOL for HMDB0032670 (2-[(5-Methylsulfinyl)-4-penten-2-ynylidene]-1,6-dioxaspiro[4.4]non-3-ene)

3D SDF for HMDB0032670 (2-[(5-Methylsulfinyl)-4-penten-2-ynylidene]-1,6-dioxaspiro[4.4]non-3-ene)

3D-SDF for HMDB0032670 (2-[(5-Methylsulfinyl)-4-penten-2-ynylidene]-1,6-dioxaspiro[4.4]non-3-ene)

PDB for HMDB0032670 (2-[(5-Methylsulfinyl)-4-penten-2-ynylidene]-1,6-dioxaspiro[4.4]non-3-ene)

3D PDB for HMDB0032670 (2-[(5-Methylsulfinyl)-4-penten-2-ynylidene]-1,6-dioxaspiro[4.4]non-3-ene)

SMILES for HMDB0032670 (2-[(5-Methylsulfinyl)-4-penten-2-ynylidene]-1,6-dioxaspiro[4.4]non-3-ene)

INCHI for HMDB0032670 (2-[(5-Methylsulfinyl)-4-penten-2-ynylidene]-1,6-dioxaspiro[4.4]non-3-ene)

Structure for HMDB0032670 (2-[(5-Methylsulfinyl)-4-penten-2-ynylidene]-1,6-dioxaspiro[4.4]non-3-ene)

3D Structure for HMDB0032670 (2-[(5-Methylsulfinyl)-4-penten-2-ynylidene]-1,6-dioxaspiro[4.4]non-3-ene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra