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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:51:45 UTC

Update Date

2023-02-21 17:24:55 UTC

HMDB ID

HMDB0035839

Secondary Accession Numbers

HMDB35839

Metabolite Identification

Common Name

(E)-3-(Tetrahydro-5,5-dimethyl-2-furanyl)-2-buten-1-ol

Description

(E)-3-(Tetrahydro-5,5-dimethyl-2-furanyl)-2-buten-1-ol 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 (E)-3-(Tetrahydro-5,5-dimethyl-2-furanyl)-2-buten-1-ol has been detected, but not quantified in, herbs and spices. This could make (e)-3-(tetrahydro-5,5-dimethyl-2-furanyl)-2-buten-1-ol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (E)-3-(Tetrahydro-5,5-dimethyl-2-furanyl)-2-buten-1-ol.

Structure

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

HMDB0035839
     RDKit          3D
(E)-3-(Tetrahydro-5,5-dimethyl-2-furanyl)-2-buten-1-ol
 30 30  0  0  0  0  0  0  0  0999 V2000
    1.5145   -1.7917   -1.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5688   -0.4897   -0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7525    0.0392   -0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0342    1.3041    0.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6908    2.1721   -0.2181 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3228    0.1078    0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4534   -0.8136    1.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8243   -0.1245    1.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8445    0.2056   -0.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4569   -0.9943   -1.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7473    1.3979   -0.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5603    0.4070   -0.8430 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7280   -1.7641   -1.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926   -2.0449   -1.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2915   -2.5822   -0.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6293   -0.5190   -0.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1912    1.7832    1.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8005    1.1219    1.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1246    2.9179    0.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4686    1.0341    0.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5340   -1.8167    0.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0466   -0.7771    2.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6344   -0.8077    1.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7955    0.8067    1.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0858   -1.6027   -0.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0670   -0.6062   -1.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6546   -1.6054   -1.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7440    1.1852   -0.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7913    1.5599   -1.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3700    2.2970   -0.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12  6  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
 10 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 11 30  1  0
M  END

HMDB0035839
     RDKit          3D
(E)-3-(Tetrahydro-5,5-dimethyl-2-furanyl)-2-buten-1-ol
 30 30  0  0  0  0  0  0  0  0999 V2000
    1.5145   -1.7917   -1.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5688   -0.4897   -0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7525    0.0392   -0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0342    1.3041    0.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6908    2.1721   -0.2181 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3228    0.1078    0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4534   -0.8136    1.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8243   -0.1245    1.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8445    0.2056   -0.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4569   -0.9943   -1.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7473    1.3979   -0.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5603    0.4070   -0.8430 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7280   -1.7641   -1.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926   -2.0449   -1.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2915   -2.5822   -0.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6293   -0.5190   -0.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1912    1.7832    1.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8005    1.1219    1.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1246    2.9179    0.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4686    1.0341    0.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5340   -1.8167    0.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0466   -0.7771    2.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6344   -0.8077    1.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7955    0.8067    1.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0858   -1.6027   -0.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0670   -0.6062   -1.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6546   -1.6054   -1.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7440    1.1852   -0.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7913    1.5599   -1.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3700    2.2970   -0.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12  6  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
 10 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 11 30  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       0.011  -2.943   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.090   3.224   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.029   3.224   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.147  -1.375   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.773   0.032   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      -4.305   0.193   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2   10                                                            
CONECT    3   10                                                            
CONECT    4    6    9                                                       
CONECT    5    7    8                                                       
CONECT    6    4   10                                                       
CONECT    7    5   11                                                       
CONECT    8    1    5    9                                                  
CONECT    9    4    8   12                                                  
CONECT   10    2    3    6   12                                             
CONECT   11    7                                                            
CONECT   12    9   10                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

COMPND    HMDB0035839
HETATM    1  C1  UNL     1       1.514  -1.792  -1.026  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.569  -0.490  -0.263  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.753   0.039  -0.047  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.034   1.304   0.677  1.00  0.00           C  
HETATM    5  O1  UNL     1       3.691   2.172  -0.218  1.00  0.00           O  
HETATM    6  C5  UNL     1       0.323   0.108   0.188  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.453  -0.814   1.134  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.824  -0.124   1.052  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.844   0.206  -0.425  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.457  -0.994  -1.129  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.747   1.398  -0.669  1.00  0.00           C  
HETATM   12  O2  UNL     1      -0.560   0.407  -0.843  1.00  0.00           O  
HETATM   13  H1  UNL     1       0.728  -1.764  -1.809  1.00  0.00           H  
HETATM   14  H2  UNL     1       2.493  -2.045  -1.468  1.00  0.00           H  
HETATM   15  H3  UNL     1       1.291  -2.582  -0.252  1.00  0.00           H  
HETATM   16  H4  UNL     1       3.629  -0.519  -0.447  1.00  0.00           H  
HETATM   17  H5  UNL     1       2.191   1.783   1.145  1.00  0.00           H  
HETATM   18  H6  UNL     1       3.801   1.122   1.492  1.00  0.00           H  
HETATM   19  H7  UNL     1       4.125   2.918   0.261  1.00  0.00           H  
HETATM   20  H8  UNL     1       0.469   1.034   0.757  1.00  0.00           H  
HETATM   21  H9  UNL     1      -0.534  -1.817   0.698  1.00  0.00           H  
HETATM   22  H10 UNL     1      -0.047  -0.777   2.145  1.00  0.00           H  
HETATM   23  H11 UNL     1      -2.634  -0.808   1.354  1.00  0.00           H  
HETATM   24  H12 UNL     1      -1.796   0.807   1.660  1.00  0.00           H  
HETATM   25  H13 UNL     1      -3.086  -1.603  -0.468  1.00  0.00           H  
HETATM   26  H14 UNL     1      -3.067  -0.606  -1.987  1.00  0.00           H  
HETATM   27  H15 UNL     1      -1.655  -1.605  -1.571  1.00  0.00           H  
HETATM   28  H16 UNL     1      -3.744   1.185  -0.281  1.00  0.00           H  
HETATM   29  H17 UNL     1      -2.791   1.560  -1.759  1.00  0.00           H  
HETATM   30  H18 UNL     1      -2.370   2.297  -0.155  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    3    6
CONECT    3    4   16
CONECT    4    5   17   18
CONECT    5   19
CONECT    6    7   12   20
CONECT    7    8   21   22
CONECT    8    9   23   24
CONECT    9   10   11   12
CONECT   10   25   26   27
CONECT   11   28   29   30
END

HMDB0035839
     RDKit          3D
(E)-3-(Tetrahydro-5,5-dimethyl-2-furanyl)-2-buten-1-ol
 30 30  0  0  0  0  0  0  0  0999 V2000
    1.5145   -1.7917   -1.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5688   -0.4897   -0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7525    0.0392   -0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0342    1.3041    0.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6908    2.1721   -0.2181 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3228    0.1078    0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4534   -0.8136    1.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8243   -0.1245    1.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8445    0.2056   -0.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4569   -0.9943   -1.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7473    1.3979   -0.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5603    0.4070   -0.8430 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7280   -1.7641   -1.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926   -2.0449   -1.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2915   -2.5822   -0.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6293   -0.5190   -0.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1912    1.7832    1.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8005    1.1219    1.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1246    2.9179    0.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4686    1.0341    0.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5340   -1.8167    0.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0466   -0.7771    2.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6344   -0.8077    1.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7955    0.8067    1.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0858   -1.6027   -0.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0670   -0.6062   -1.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6546   -1.6054   -1.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7440    1.1852   -0.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7913    1.5599   -1.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3700    2.2970   -0.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12  6  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
 10 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 11 30  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₀H₁₈O₂

Average Molecular Weight

170.2487

Monoisotopic Molecular Weight

170.13067982

IUPAC Name

(2Z)-3-(5,5-dimethyloxolan-2-yl)but-2-en-1-ol

Traditional Name

(2Z)-3-(5,5-dimethyloxolan-2-yl)but-2-en-1-ol

CAS Registry Number

84184-43-0

SMILES

C\C(=C\CO)C1CCC(C)(C)O1

InChI Identifier

InChI=1S/C10H18O2/c1-8(5-7-11)9-4-6-10(2,3)12-9/h5,9,11H,4,6-7H2,1-3H3/b8-5-

InChI Key

MCCVCDVTCCDPLO-YVMONPNESA-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
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035839)

Source

Endogenous

Endogenous (HMDB: HMDB0035839)

Plant

Plant (HMDB: HMDB0035839)

Exogenous

Food

Food (HMDB: HMDB0035839)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0035839)

Role

Biological role

Energy source (HMDB: HMDB0035839)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035839)

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	4.79 g/L	ALOGPS
logP	1.95	ALOGPS
logP	1.37	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	15.62	ChemAxon
pKa (Strongest Basic)	-2.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.46 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	50.17 m³·mol⁻¹	ChemAxon
Polarizability	20.07 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]+	141.538	31661259
DarkChem	[M-H]-	137.146	31661259
DeepCCS	[M+H]+	148.851	30932474
DeepCCS	[M-H]-	145.692	30932474
DeepCCS	[M-2H]-	182.085	30932474
DeepCCS	[M+Na]+	157.634	30932474
AllCCS	[M+H]+	138.3	32859911
AllCCS	[M+H-H2O]+	134.1	32859911
AllCCS	[M+NH4]+	142.3	32859911
AllCCS	[M+Na]+	143.4	32859911
AllCCS	[M-H]-	142.6	32859911
AllCCS	[M+Na-2H]-	144.0	32859911
AllCCS	[M+HCOO]-	145.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(E)-3-(Tetrahydro-5,5-dimethyl-2-furanyl)-2-buten-1-ol	C\C(=C\CO)C1CCC(C)(C)O1	2068.6	Standard polar	33892256
(E)-3-(Tetrahydro-5,5-dimethyl-2-furanyl)-2-buten-1-ol	C\C(=C\CO)C1CCC(C)(C)O1	1232.4	Standard non polar	33892256
(E)-3-(Tetrahydro-5,5-dimethyl-2-furanyl)-2-buten-1-ol	C\C(=C\CO)C1CCC(C)(C)O1	1264.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(E)-3-(Tetrahydro-5,5-dimethyl-2-furanyl)-2-buten-1-ol,1TMS,isomer #1	C/C(=C/CO[Si](C)(C)C)C1CCC(C)(C)O1	1389.3	Semi standard non polar	33892256
(E)-3-(Tetrahydro-5,5-dimethyl-2-furanyl)-2-buten-1-ol,1TBDMS,isomer #1	C/C(=C/CO[Si](C)(C)C(C)(C)C)C1CCC(C)(C)O1	1600.7	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 - (E)-3-(Tetrahydro-5,5-dimethyl-2-furanyl)-2-buten-1-ol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4l-9300000000-a65542679e3d1f1c91f2	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-3-(Tetrahydro-5,5-dimethyl-2-furanyl)-2-buten-1-ol GC-MS (1 TMS) - 70eV, Positive	splash10-05y4-9110000000-b06b72d356e1524d6650	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-3-(Tetrahydro-5,5-dimethyl-2-furanyl)-2-buten-1-ol 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 - (E)-3-(Tetrahydro-5,5-dimethyl-2-furanyl)-2-buten-1-ol 10V, Positive-QTOF	splash10-0uk9-2900000000-33dd0e61881c9b6b2445	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-3-(Tetrahydro-5,5-dimethyl-2-furanyl)-2-buten-1-ol 20V, Positive-QTOF	splash10-0udl-9700000000-6502ddfd79b6d387a4a3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-3-(Tetrahydro-5,5-dimethyl-2-furanyl)-2-buten-1-ol 40V, Positive-QTOF	splash10-0gb9-9000000000-c34d974510bf21887c17	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-3-(Tetrahydro-5,5-dimethyl-2-furanyl)-2-buten-1-ol 10V, Negative-QTOF	splash10-014i-0900000000-1a80b8bb8d1864e57dd7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-3-(Tetrahydro-5,5-dimethyl-2-furanyl)-2-buten-1-ol 20V, Negative-QTOF	splash10-00kr-2900000000-eb6debe61b9602203883	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-3-(Tetrahydro-5,5-dimethyl-2-furanyl)-2-buten-1-ol 40V, Negative-QTOF	splash10-00r6-9300000000-3e1d6b124cb92a7f1572	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-3-(Tetrahydro-5,5-dimethyl-2-furanyl)-2-buten-1-ol 10V, Negative-QTOF	splash10-014i-1900000000-29398e8bd158e4b2bf8c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-3-(Tetrahydro-5,5-dimethyl-2-furanyl)-2-buten-1-ol 20V, Negative-QTOF	splash10-0gb9-6900000000-ef0fbd9563d41e281c8f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-3-(Tetrahydro-5,5-dimethyl-2-furanyl)-2-buten-1-ol 40V, Negative-QTOF	splash10-0zgi-9000000000-901cb91ad94e278d9019	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-3-(Tetrahydro-5,5-dimethyl-2-furanyl)-2-buten-1-ol 10V, Positive-QTOF	splash10-0f92-9500000000-3d4f376860167f5caf02	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-3-(Tetrahydro-5,5-dimethyl-2-furanyl)-2-buten-1-ol 20V, Positive-QTOF	splash10-055k-9100000000-c43d415d4c370fe551ab	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-3-(Tetrahydro-5,5-dimethyl-2-furanyl)-2-buten-1-ol 40V, Positive-QTOF	splash10-0aor-9000000000-6d8abeea2086b36d1f83	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX 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

FDB014610

KNApSAcK ID

Not Available

Chemspider ID

35014030

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751871

PDB ID

Not Available

ChEBI ID

Not Available

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 (E)-3-(Tetrahydro-5,5-dimethyl-2-furanyl)-2-buten-1-ol (HMDB0035839)

MOL for HMDB0035839 ((E)-3-(Tetrahydro-5,5-dimethyl-2-furanyl)-2-buten-1-ol)

3D MOL for HMDB0035839 ((E)-3-(Tetrahydro-5,5-dimethyl-2-furanyl)-2-buten-1-ol)

3D SDF for HMDB0035839 ((E)-3-(Tetrahydro-5,5-dimethyl-2-furanyl)-2-buten-1-ol)

3D-SDF for HMDB0035839 ((E)-3-(Tetrahydro-5,5-dimethyl-2-furanyl)-2-buten-1-ol)

PDB for HMDB0035839 ((E)-3-(Tetrahydro-5,5-dimethyl-2-furanyl)-2-buten-1-ol)

3D PDB for HMDB0035839 ((E)-3-(Tetrahydro-5,5-dimethyl-2-furanyl)-2-buten-1-ol)

SMILES for HMDB0035839 ((E)-3-(Tetrahydro-5,5-dimethyl-2-furanyl)-2-buten-1-ol)

INCHI for HMDB0035839 ((E)-3-(Tetrahydro-5,5-dimethyl-2-furanyl)-2-buten-1-ol)

Structure for HMDB0035839 ((E)-3-(Tetrahydro-5,5-dimethyl-2-furanyl)-2-buten-1-ol)

3D Structure for HMDB0035839 ((E)-3-(Tetrahydro-5,5-dimethyl-2-furanyl)-2-buten-1-ol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra