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Showing metabocard for Tetrahydro-5-isopropenyl-2-methyl-2-vinylfuran (HMDB0037172)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:24:49 UTC
Update Date2022-03-07 02:55:13 UTC
HMDB IDHMDB0037172
Secondary Accession Numbers
  • HMDB37172
Metabolite Identification
Common NameTetrahydro-5-isopropenyl-2-methyl-2-vinylfuran
DescriptionTetrahydro-5-isopropenyl-2-methyl-2-vinylfuran belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen. Tetrahydro-5-isopropenyl-2-methyl-2-vinylfuran is a green, herbal, and minty tasting compound. Tetrahydro-5-isopropenyl-2-methyl-2-vinylfuran has been detected, but not quantified in, several different foods, such as fruits, arabica coffees (Coffea arabica), robusta coffees (Coffea canephora), coffee and coffee products, and herbs and spices. This could make tetrahydro-5-isopropenyl-2-methyl-2-vinylfuran a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Tetrahydro-5-isopropenyl-2-methyl-2-vinylfuran.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0037172 (Tetrahydro-5-isopropenyl-2-methyl-2-vinylfuran)

  Mrv0541 05061309372D          

 11 11  0  0  0  0            999 V2000
   -0.7912    1.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  7  6  1  0  0  0  0
  8  2  2  0  0  0  0
  8  3  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  4  1  0  0  0  0
 10  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
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3D MOL for HMDB0037172 (Tetrahydro-5-isopropenyl-2-methyl-2-vinylfuran)

HMDB0037172
     RDKit          3D
Tetrahydro-5-isopropenyl-2-methyl-2-vinylfuran
 27 27  0  0  0  0  0  0  0  0999 V2000
   -3.5527   -0.7472   -0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3316   -0.6809   -0.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2636   -0.0374   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8697    1.1475    0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7559   -1.0719    0.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7538   -1.0464    0.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    0.3238    0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1798    0.5194   -0.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3390    0.7629   -1.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3835    0.4287    0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1988    0.3222   -0.8437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3249   -1.2089   -0.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8095   -0.3610    0.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1141   -1.0794   -1.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3628    0.7943    1.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0978    1.9105    0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5775    1.6627    0.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1821   -2.0664    0.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8964   -0.6657    1.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3401   -1.1392    1.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9306   -1.8424   -0.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7580    1.0777    0.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3352    0.8919   -2.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5231    0.8462   -2.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3241    0.4330   -0.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2606   -0.4940    0.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3422    1.3198    0.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  8 10  1  0
  7 11  1  0
 11  3  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  4 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 10 27  1  0
M  END
Download

3D SDF for HMDB0037172 (Tetrahydro-5-isopropenyl-2-methyl-2-vinylfuran)

  Mrv0541 05061309372D          

 11 11  0  0  0  0            999 V2000
   -0.7912    1.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  7  6  1  0  0  0  0
  8  2  2  0  0  0  0
  8  3  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  4  1  0  0  0  0
 10  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037172

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=C)C1CCC(C)(O1)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O/c1-5-10(4)7-6-9(11-10)8(2)3/h5,9H,1-2,6-7H2,3-4H3

> <INCHI_KEY>
XIGFNCYVSHOLIF-UHFFFAOYSA-N

> <FORMULA>
C10H16O

> <MOLECULAR_WEIGHT>
152.2334

> <EXACT_MASS>
152.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.158207670234113

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethenyl-2-methyl-5-(prop-1-en-2-yl)oxolane

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
2.636318628333333

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.242702514205473

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
47.1395

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ethenyl-2-methyl-5-(prop-1-en-2-yl)oxolane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0037172 (Tetrahydro-5-isopropenyl-2-methyl-2-vinylfuran)

HMDB0037172
     RDKit          3D
Tetrahydro-5-isopropenyl-2-methyl-2-vinylfuran
 27 27  0  0  0  0  0  0  0  0999 V2000
   -3.5527   -0.7472   -0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3316   -0.6809   -0.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2636   -0.0374   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8697    1.1475    0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7559   -1.0719    0.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7538   -1.0464    0.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    0.3238    0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1798    0.5194   -0.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3390    0.7629   -1.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3835    0.4287    0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1988    0.3222   -0.8437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3249   -1.2089   -0.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8095   -0.3610    0.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1141   -1.0794   -1.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3628    0.7943    1.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0978    1.9105    0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5775    1.6627    0.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1821   -2.0664    0.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8964   -0.6657    1.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3401   -1.1392    1.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9306   -1.8424   -0.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7580    1.0777    0.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3352    0.8919   -2.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5231    0.8462   -2.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3241    0.4330   -0.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2606   -0.4940    0.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3422    1.3198    0.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  8 10  1  0
  7 11  1  0
 11  3  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  4 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 10 27  1  0
M  END
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PDB for HMDB0037172 (Tetrahydro-5-isopropenyl-2-methyl-2-vinylfuran)

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      -1.477   2.904   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.011  -2.943   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.147  -1.375   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.090   3.224   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.029   3.224   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    8                                                            
CONECT    3    8                                                            
CONECT    4   10                                                            
CONECT    5    1   10                                                       
CONECT    6    7    9                                                       
CONECT    7    6   10                                                       
CONECT    8    2    3    9                                                  
CONECT    9    6    8   11                                                  
CONECT   10    4    5    7   11                                             
CONECT   11    9   10                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0037172 (Tetrahydro-5-isopropenyl-2-methyl-2-vinylfuran)

COMPND    HMDB0037172
HETATM    1  C1  UNL     1      -3.553  -0.747  -0.330  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.332  -0.681  -0.842  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.264  -0.037  -0.021  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.870   1.147   0.691  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.756  -1.072   0.943  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.754  -1.046   0.669  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.867   0.324   0.015  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.180   0.519  -0.644  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.339   0.763  -1.924  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.384   0.429   0.227  1.00  0.00           C  
HETATM   11  O1  UNL     1      -0.199   0.322  -0.844  1.00  0.00           O  
HETATM   12  H1  UNL     1      -4.325  -1.209  -0.916  1.00  0.00           H  
HETATM   13  H2  UNL     1      -3.810  -0.361   0.645  1.00  0.00           H  
HETATM   14  H3  UNL     1      -2.114  -1.079  -1.822  1.00  0.00           H  
HETATM   15  H4  UNL     1      -2.363   0.794   1.624  1.00  0.00           H  
HETATM   16  H5  UNL     1      -1.098   1.910   0.976  1.00  0.00           H  
HETATM   17  H6  UNL     1      -2.577   1.663   0.025  1.00  0.00           H  
HETATM   18  H7  UNL     1      -1.182  -2.066   0.805  1.00  0.00           H  
HETATM   19  H8  UNL     1      -0.896  -0.666   1.973  1.00  0.00           H  
HETATM   20  H9  UNL     1       1.340  -1.139   1.582  1.00  0.00           H  
HETATM   21  H10 UNL     1       0.931  -1.842  -0.081  1.00  0.00           H  
HETATM   22  H11 UNL     1       0.758   1.078   0.808  1.00  0.00           H  
HETATM   23  H12 UNL     1       3.335   0.892  -2.318  1.00  0.00           H  
HETATM   24  H13 UNL     1       1.523   0.846  -2.633  1.00  0.00           H  
HETATM   25  H14 UNL     1       4.324   0.433  -0.358  1.00  0.00           H  
HETATM   26  H15 UNL     1       3.261  -0.494   0.842  1.00  0.00           H  
HETATM   27  H16 UNL     1       3.342   1.320   0.907  1.00  0.00           H  
CONECT    1    2    2   12   13
CONECT    2    3   14
CONECT    3    4    5   11
CONECT    4   15   16   17
CONECT    5    6   18   19
CONECT    6    7   20   21
CONECT    7    8   11   22
CONECT    8    9    9   10
CONECT    9   23   24
CONECT   10   25   26   27
END
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SMILES for HMDB0037172 (Tetrahydro-5-isopropenyl-2-methyl-2-vinylfuran)

CC(=C)C1CCC(C)(O1)C=C
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INCHI for HMDB0037172 (Tetrahydro-5-isopropenyl-2-methyl-2-vinylfuran)

InChI=1S/C10H16O/c1-5-10(4)7-6-9(11-10)8(2)3/h5,9H,1-2,6-7H2,3-4H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Ethenyl-2-methyl-5-(1-methylethenyl)tetrahydrofuranHMDB
2-ethenyltetrahydro-2-Methyl-5-(1-methylethenyl)-furanHMDB
2-ethenyltetrahydro-2-Methyl-5-(1-methylethenyl)furanHMDB
2-ethenyltetrahydro-2-Methyl-5-(1-methylethenyl)furan, 9ciHMDB
2-Methyl-2-vinyl-5-isopropenyltetrahydrofuranHMDB
5-Isopropenyl-2-methyl-2-vinyltetrahydrofuranHMDB
5-Isopropenyl-2-methyl-2-vinyltetrahydrofuran, 9ciHMDB
Anhydrolinalool oxideHMDB
cis-anhydro Linalool oxideHMDB
FEMA 3759HMDB
tetrahydro-5-Isopropenyl-2-methyl-2-vinyl-furanHMDB
Chemical FormulaC10H16O
Average Molecular Weight152.2334
Monoisotopic Molecular Weight152.120115134
IUPAC Name2-ethenyl-2-methyl-5-(prop-1-en-2-yl)oxolane
Traditional Name2-ethenyl-2-methyl-5-(prop-1-en-2-yl)oxolane
CAS Registry Number13679-86-2
SMILES
CC(=C)C1CCC(C)(O1)C=C
InChI Identifier
InChI=1S/C10H16O/c1-5-10(4)7-6-9(11-10)8(2)3/h5,9H,1-2,6-7H2,3-4H3
InChI KeyXIGFNCYVSHOLIF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTetrahydrofurans
Sub ClassNot Available
Direct ParentTetrahydrofurans
Alternative Parents
Substituents
  • Tetrahydrofuran
  • Oxacycle
  • Ether
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Extracellular
  • 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 IDFDB016168
KNApSAcK IDNot Available
Chemspider ID55570
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61665
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.. .