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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:49:47 UTC

Update Date

2022-03-07 02:53:21 UTC

HMDB ID

HMDB0032434

Secondary Accession Numbers

HMDB32434

Metabolite Identification

Common Name

(+/-)-2-(5-Methyl-5-vinyltetrahydrofuran-2-yl)propionaldehyde

Description

(+/-)-2-(5-Methyl-5-vinyltetrahydrofuran-2-yl)propionaldehyde 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 (+/-)-2-(5-Methyl-5-vinyltetrahydrofuran-2-yl)propionaldehyde has been detected, but not quantified in, several different foods, such as black tea, green tea, herbal tea, red tea, and teas (Camellia sinensis). This could make (+/-)-2-(5-methyl-5-vinyltetrahydrofuran-2-yl)propionaldehyde a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (+/-)-2-(5-Methyl-5-vinyltetrahydrofuran-2-yl)propionaldehyde.

Structure

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

HMDB0032434
     RDKit          3D
(+/-)-2-(5-Methyl-5-vinyltetrahydrofuran-2-yl)propionaldehyde
 28 28  0  0  0  0  0  0  0  0999 V2000
    2.5407   -0.1405    2.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5845    0.1808    0.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4701   -0.1566   -0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9507   -1.2461   -1.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1608    1.0558   -1.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2750    1.3412   -0.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7355   -0.0506   -0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0277   -0.0395    0.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1002    0.5999   -0.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4266   -1.4397    0.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4153   -1.8559    1.9376 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3261   -0.5240    0.4998 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3614    0.1146    2.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7075   -0.6617    2.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4584    0.7007    0.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0576   -1.7095   -1.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5434   -0.7117   -1.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6370   -1.9461   -0.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1555    0.8250   -2.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8313    1.9107   -0.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2859    2.0373    0.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8758    1.7009   -1.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8736   -0.6323   -1.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9453    0.5260    1.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1980    0.0037   -1.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0669    0.5576    0.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8354    1.6427   -0.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7238   -2.0828   -0.0069 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  1  0
  8 10  1  0
 10 11  2  0
  7 12  1  0
 12  3  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  4 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
M  END

HMDB0032434
     RDKit          3D
(+/-)-2-(5-Methyl-5-vinyltetrahydrofuran-2-yl)propionaldehyde
 28 28  0  0  0  0  0  0  0  0999 V2000
    2.5407   -0.1405    2.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5845    0.1808    0.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4701   -0.1566   -0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9507   -1.2461   -1.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1608    1.0558   -1.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2750    1.3412   -0.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7355   -0.0506   -0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0277   -0.0395    0.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1002    0.5999   -0.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4266   -1.4397    0.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4153   -1.8559    1.9376 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3261   -0.5240    0.4998 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3614    0.1146    2.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7075   -0.6617    2.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4584    0.7007    0.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0576   -1.7095   -1.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5434   -0.7117   -1.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6370   -1.9461   -0.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1555    0.8250   -2.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8313    1.9107   -0.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2859    2.0373    0.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8758    1.7009   -1.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8736   -0.6323   -1.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9453    0.5260    1.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1980    0.0037   -1.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0669    0.5576    0.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8354    1.6427   -0.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7238   -2.0828   -0.0069 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  1  0
  8 10  1  0
 10 11  2  0
  7 12  1  0
 12  3  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  4 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       2.617   2.168   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.766   3.663   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.766  -0.822   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.420  -1.420   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.270  -3.065   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.077  -3.663   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.523   2.766   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.271   1.420   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.168   0.224   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.271  -1.121   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.224  -0.523   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.224   0.972   0.000  0.00  0.00           O+0
CONECT    1    2    8                                                       
CONECT    2    1                                                            
CONECT    3    4                                                            
CONECT    4    3    5   11                                                  
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    8                                                            
CONECT    8    1    7    9   12                                             
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11    4   10   12                                                  
CONECT   12    8   11                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

COMPND    HMDB0032434
HETATM    1  C1  UNL     1       2.541  -0.141   2.056  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.585   0.181   0.771  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.470  -0.157  -0.159  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.951  -1.246  -1.118  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.161   1.056  -1.001  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.275   1.341  -0.604  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.735  -0.051  -0.230  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.028  -0.039   0.540  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.100   0.600  -0.306  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.427  -1.440   0.801  1.00  0.00           C  
HETATM   11  O1  UNL     1      -2.415  -1.856   1.938  1.00  0.00           O  
HETATM   12  O2  UNL     1       0.326  -0.524   0.500  1.00  0.00           O  
HETATM   13  H1  UNL     1       3.361   0.115   2.713  1.00  0.00           H  
HETATM   14  H2  UNL     1       1.707  -0.662   2.513  1.00  0.00           H  
HETATM   15  H3  UNL     1       3.458   0.701   0.406  1.00  0.00           H  
HETATM   16  H4  UNL     1       1.058  -1.710  -1.536  1.00  0.00           H  
HETATM   17  H5  UNL     1       2.543  -0.712  -1.907  1.00  0.00           H  
HETATM   18  H6  UNL     1       2.637  -1.946  -0.627  1.00  0.00           H  
HETATM   19  H7  UNL     1       1.155   0.825  -2.089  1.00  0.00           H  
HETATM   20  H8  UNL     1       1.831   1.911  -0.785  1.00  0.00           H  
HETATM   21  H9  UNL     1      -0.286   2.037   0.247  1.00  0.00           H  
HETATM   22  H10 UNL     1      -0.876   1.701  -1.468  1.00  0.00           H  
HETATM   23  H11 UNL     1      -0.874  -0.632  -1.152  1.00  0.00           H  
HETATM   24  H12 UNL     1      -1.945   0.526   1.488  1.00  0.00           H  
HETATM   25  H13 UNL     1      -3.198   0.004  -1.239  1.00  0.00           H  
HETATM   26  H14 UNL     1      -4.067   0.558   0.258  1.00  0.00           H  
HETATM   27  H15 UNL     1      -2.835   1.643  -0.589  1.00  0.00           H  
HETATM   28  H16 UNL     1      -2.724  -2.083  -0.007  1.00  0.00           H  
CONECT    1    2    2   13   14
CONECT    2    3   15
CONECT    3    4    5   12
CONECT    4   16   17   18
CONECT    5    6   19   20
CONECT    6    7   21   22
CONECT    7    8   12   23
CONECT    8    9   10   24
CONECT    9   25   26   27
CONECT   10   11   11   28
END

HMDB0032434
     RDKit          3D
(+/-)-2-(5-Methyl-5-vinyltetrahydrofuran-2-yl)propionaldehyde
 28 28  0  0  0  0  0  0  0  0999 V2000
    2.5407   -0.1405    2.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5845    0.1808    0.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4701   -0.1566   -0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9507   -1.2461   -1.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1608    1.0558   -1.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2750    1.3412   -0.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7355   -0.0506   -0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0277   -0.0395    0.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1002    0.5999   -0.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4266   -1.4397    0.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4153   -1.8559    1.9376 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3261   -0.5240    0.4998 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3614    0.1146    2.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7075   -0.6617    2.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4584    0.7007    0.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0576   -1.7095   -1.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5434   -0.7117   -1.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6370   -1.9461   -0.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1555    0.8250   -2.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8313    1.9107   -0.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2859    2.0373    0.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8758    1.7009   -1.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8736   -0.6323   -1.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9453    0.5260    1.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1980    0.0037   -1.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0669    0.5576    0.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8354    1.6427   -0.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7238   -2.0828   -0.0069 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  1  0
  8 10  1  0
 10 11  2  0
  7 12  1  0
 12  3  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  4 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(5-Methyl-5-vinyltetrahydrofuran-2-yl)propanal	ChEBI
2-(5-Ethenyl-5-methyltetrahydrofuran-2-yl)propanal	HMDB
2-(5-Methyl-5-vinyltetrahydro-2-furanyl)propanal	HMDB
5-ethenyltetrahydro-alpha,5-Dimethyl-2-furanacetaldehyde	HMDB
Lilac aldehyde a	HMDB
Lilac aldehyde b	HMDB
Lilac aldehyde c	HMDB
Lilac aldehyde D	HMDB

Chemical Formula

C₁₀H₁₆O₂

Average Molecular Weight

168.2328

Monoisotopic Molecular Weight

168.115029756

IUPAC Name

2-(5-ethenyl-5-methyloxolan-2-yl)propanal

Traditional Name

lilac aldehyde

CAS Registry Number

67920-63-2

SMILES

CC(C=O)C1CCC(C)(O1)C=C

InChI Identifier

InChI=1S/C10H16O2/c1-4-10(3)6-5-9(12-10)8(2)7-11/h4,7-9H,1,5-6H2,2-3H3

InChI Key

YPZQHCLBLRWNMJ-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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrahydrofurans

Sub Class

Not Available

Direct Parent

Tetrahydrofurans

Alternative Parents

Substituents

Tetrahydrofuran
Oxacycle
Ether
Dialkyl ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

aldehyde (CHEBI:25038 )

Ontology

Cellular substructure

Source

Endogenous

Endogenous (HMDB: HMDB0032434)

Exogenous

Exogenous (HMDB: HMDB0032434)

Process

Not Available

Role

Not Available

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	0.72 g/L	ALOGPS
logP	1.62	ALOGPS
logP	1.76	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	13.96	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	48.13 m³·mol⁻¹	ChemAxon
Polarizability	18.93 Å³	ChemAxon
Number of Rings	1	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
DarkChem	[M+H]+	138.127	31661259
DarkChem	[M-H]-	132.562	31661259
DeepCCS	[M+H]+	138.767	30932474
DeepCCS	[M-H]-	135.424	30932474
DeepCCS	[M-2H]-	172.7	30932474
DeepCCS	[M+Na]+	148.238	30932474
AllCCS	[M+H]+	138.3	32859911
AllCCS	[M+H-H2O]+	134.0	32859911
AllCCS	[M+NH4]+	142.3	32859911
AllCCS	[M+Na]+	143.5	32859911
AllCCS	[M-H]-	140.9	32859911
AllCCS	[M+Na-2H]-	142.2	32859911
AllCCS	[M+HCOO]-	143.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
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. Predicted by Afia on May 17, 2022.	3.92 minutes	32390414
Predicted by Siyang on May 30, 2022	12.2945 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.51 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	25.4 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2007.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	354.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	152.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	188.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	86.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	564.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	625.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	102.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1021.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	298.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1053.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	401.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	271.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	442.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	423.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	11.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(+/-)-2-(5-Methyl-5-vinyltetrahydrofuran-2-yl)propionaldehyde	CC(C=O)C1CCC(C)(O1)C=C	1557.3	Standard polar	33892256
(+/-)-2-(5-Methyl-5-vinyltetrahydrofuran-2-yl)propionaldehyde	CC(C=O)C1CCC(C)(O1)C=C	1096.0	Standard non polar	33892256
(+/-)-2-(5-Methyl-5-vinyltetrahydrofuran-2-yl)propionaldehyde	CC(C=O)C1CCC(C)(O1)C=C	1135.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(+/-)-2-(5-Methyl-5-vinyltetrahydrofuran-2-yl)propionaldehyde,1TMS,isomer #1	C=CC1(C)CCC(C(C)=CO[Si](C)(C)C)O1	1340.4	Semi standard non polar	33892256
(+/-)-2-(5-Methyl-5-vinyltetrahydrofuran-2-yl)propionaldehyde,1TMS,isomer #1	C=CC1(C)CCC(C(C)=CO[Si](C)(C)C)O1	1280.5	Standard non polar	33892256
(+/-)-2-(5-Methyl-5-vinyltetrahydrofuran-2-yl)propionaldehyde,1TBDMS,isomer #1	C=CC1(C)CCC(C(C)=CO[Si](C)(C)C(C)(C)C)O1	1556.3	Semi standard non polar	33892256
(+/-)-2-(5-Methyl-5-vinyltetrahydrofuran-2-yl)propionaldehyde,1TBDMS,isomer #1	C=CC1(C)CCC(C(C)=CO[Si](C)(C)C(C)(C)C)O1	1497.8	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-Methyl-5-vinyltetrahydrofuran-2-yl)propionaldehyde GC-MS (Non-derivatized) - 70eV, Positive	splash10-0v0v-9200000000-d4cade92de7a65758dec	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+/-)-2-(5-Methyl-5-vinyltetrahydrofuran-2-yl)propionaldehyde 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-Methyl-5-vinyltetrahydrofuran-2-yl)propionaldehyde 10V, Positive-QTOF	splash10-014i-5900000000-fe0ed844f0b32161fe58	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+/-)-2-(5-Methyl-5-vinyltetrahydrofuran-2-yl)propionaldehyde 20V, Positive-QTOF	splash10-0gba-9500000000-d4e5500f87c754bfc1c2	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+/-)-2-(5-Methyl-5-vinyltetrahydrofuran-2-yl)propionaldehyde 40V, Positive-QTOF	splash10-1000-9000000000-4977cb5aa09db31269a5	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+/-)-2-(5-Methyl-5-vinyltetrahydrofuran-2-yl)propionaldehyde 10V, Negative-QTOF	splash10-014i-1900000000-6359083d85ab2bcc125b	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+/-)-2-(5-Methyl-5-vinyltetrahydrofuran-2-yl)propionaldehyde 20V, Negative-QTOF	splash10-014i-6900000000-c04af5301c7ef47d6808	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+/-)-2-(5-Methyl-5-vinyltetrahydrofuran-2-yl)propionaldehyde 40V, Negative-QTOF	splash10-0a4i-9000000000-57b1d441de4fd28759d7	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+/-)-2-(5-Methyl-5-vinyltetrahydrofuran-2-yl)propionaldehyde 10V, Positive-QTOF	splash10-0a4l-9300000000-492d3bf7bb1f11b2c96d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+/-)-2-(5-Methyl-5-vinyltetrahydrofuran-2-yl)propionaldehyde 20V, Positive-QTOF	splash10-001r-9000000000-7a2cb0122e5929ce5f16	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+/-)-2-(5-Methyl-5-vinyltetrahydrofuran-2-yl)propionaldehyde 40V, Positive-QTOF	splash10-0zfr-9000000000-402a34bbaab98602d23c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+/-)-2-(5-Methyl-5-vinyltetrahydrofuran-2-yl)propionaldehyde 10V, Negative-QTOF	splash10-066r-2900000000-4f3a4f198c39aeacc90e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+/-)-2-(5-Methyl-5-vinyltetrahydrofuran-2-yl)propionaldehyde 20V, Negative-QTOF	splash10-0a4i-8900000000-dcd8c2d635022bbbbae8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+/-)-2-(5-Methyl-5-vinyltetrahydrofuran-2-yl)propionaldehyde 40V, Negative-QTOF	splash10-0a4l-9000000000-51bea211f7f7fcfb3a4a	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

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

FDB018654

KNApSAcK ID

C00001316

Chemspider ID

136564

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

155007

PDB ID

Not Available

ChEBI ID

25038

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-Methyl-5-vinyltetrahydrofuran-2-yl)propionaldehyde (HMDB0032434)

MOL for HMDB0032434 ((+/-)-2-(5-Methyl-5-vinyltetrahydrofuran-2-yl)propionaldehyde)

3D MOL for HMDB0032434 ((+/-)-2-(5-Methyl-5-vinyltetrahydrofuran-2-yl)propionaldehyde)

3D SDF for HMDB0032434 ((+/-)-2-(5-Methyl-5-vinyltetrahydrofuran-2-yl)propionaldehyde)

3D-SDF for HMDB0032434 ((+/-)-2-(5-Methyl-5-vinyltetrahydrofuran-2-yl)propionaldehyde)

PDB for HMDB0032434 ((+/-)-2-(5-Methyl-5-vinyltetrahydrofuran-2-yl)propionaldehyde)

3D PDB for HMDB0032434 ((+/-)-2-(5-Methyl-5-vinyltetrahydrofuran-2-yl)propionaldehyde)

SMILES for HMDB0032434 ((+/-)-2-(5-Methyl-5-vinyltetrahydrofuran-2-yl)propionaldehyde)

INCHI for HMDB0032434 ((+/-)-2-(5-Methyl-5-vinyltetrahydrofuran-2-yl)propionaldehyde)

Structure for HMDB0032434 ((+/-)-2-(5-Methyl-5-vinyltetrahydrofuran-2-yl)propionaldehyde)

3D Structure for HMDB0032434 ((+/-)-2-(5-Methyl-5-vinyltetrahydrofuran-2-yl)propionaldehyde)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra