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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:14:51 UTC

Update Date

2023-02-21 17:25:12 UTC

HMDB ID

HMDB0036188

Secondary Accession Numbers

HMDB36188

Metabolite Identification

Common Name

Tetrahydrofurfuryl butyrate

Description

Tetrahydrofurfuryl butyrate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on Tetrahydrofurfuryl butyrate.

Structure

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

HMDB0036188
     RDKit          3D
Tetrahydrofurfuryl butyrate
 28 28  0  0  0  0  0  0  0  0999 V2000
    4.3255    0.4924   -0.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5499   -0.3953   -1.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5634   -1.2880   -0.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5688   -0.5640    0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9807   -0.0769    1.4340 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2433   -0.3806   -0.0439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5669    0.3500    0.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9675    0.5438    0.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7367   -0.7312    0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0226   -0.1275   -0.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5564    1.2706   -0.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1419    1.2247   -0.7472 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5369   -0.0616    0.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7316    1.4101    0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2908    0.7319   -0.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3052   -1.0744   -1.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0601    0.1824   -1.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0393   -1.8587   -1.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1097   -1.9859    0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1013    1.3208    1.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5814   -0.2331    1.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5059    1.0724    1.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2858   -1.3245   -0.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9180   -1.3042    1.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3957   -0.6865   -1.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7374   -0.0629    0.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9049    1.5297   -1.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8828    2.0266   -0.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  8  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
M  END

HMDB0036188
     RDKit          3D
Tetrahydrofurfuryl butyrate
 28 28  0  0  0  0  0  0  0  0999 V2000
    4.3255    0.4924   -0.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5499   -0.3953   -1.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5634   -1.2880   -0.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5688   -0.5640    0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9807   -0.0769    1.4340 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2433   -0.3806   -0.0439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5669    0.3500    0.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9675    0.5438    0.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7367   -0.7312    0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0226   -0.1275   -0.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5564    1.2706   -0.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1419    1.2247   -0.7472 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5369   -0.0616    0.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7316    1.4101    0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2908    0.7319   -0.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3052   -1.0744   -1.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0601    0.1824   -1.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0393   -1.8587   -1.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1097   -1.9859    0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1013    1.3208    1.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5814   -0.2331    1.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5059    1.0724    1.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2858   -1.3245   -0.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9180   -1.3042    1.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3957   -0.6865   -1.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7374   -0.0629    0.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9049    1.5297   -1.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8828    2.0266   -0.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  8  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  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       7.196   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.530   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.636   2.149   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.863   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.605   3.294   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.866   0.816   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.864   3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.198   2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.197   3.437   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      11.197   4.977   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      15.359   1.136   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      12.531   2.667   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    4                                                       
CONECT    3    5    6                                                       
CONECT    4    2    9                                                       
CONECT    5    3    8                                                       
CONECT    6    3   11                                                       
CONECT    7    8   12                                                       
CONECT    8    5    7   11                                                  
CONECT    9    4   10   12                                                  
CONECT   10    9                                                            
CONECT   11    6    8                                                       
CONECT   12    7    9                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

COMPND    HMDB0036188
HETATM    1  C1  UNL     1       4.325   0.492  -0.231  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.550  -0.395  -1.166  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.563  -1.288  -0.460  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.569  -0.564   0.328  1.00  0.00           C  
HETATM    5  O1  UNL     1       1.981  -0.077   1.434  1.00  0.00           O  
HETATM    6  O2  UNL     1       0.243  -0.381  -0.044  1.00  0.00           O  
HETATM    7  C5  UNL     1      -0.567   0.350   0.854  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.968   0.544   0.440  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.737  -0.731   0.163  1.00  0.00           C  
HETATM   10  C8  UNL     1      -4.023  -0.128  -0.422  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.556   1.271  -0.804  1.00  0.00           C  
HETATM   12  O3  UNL     1      -2.142   1.225  -0.747  1.00  0.00           O  
HETATM   13  H1  UNL     1       4.537  -0.062   0.705  1.00  0.00           H  
HETATM   14  H2  UNL     1       3.732   1.410   0.010  1.00  0.00           H  
HETATM   15  H3  UNL     1       5.291   0.732  -0.706  1.00  0.00           H  
HETATM   16  H4  UNL     1       4.305  -1.074  -1.663  1.00  0.00           H  
HETATM   17  H5  UNL     1       3.060   0.182  -1.968  1.00  0.00           H  
HETATM   18  H6  UNL     1       2.039  -1.859  -1.271  1.00  0.00           H  
HETATM   19  H7  UNL     1       3.110  -1.986   0.221  1.00  0.00           H  
HETATM   20  H8  UNL     1      -0.101   1.321   1.041  1.00  0.00           H  
HETATM   21  H9  UNL     1      -0.581  -0.233   1.822  1.00  0.00           H  
HETATM   22  H10 UNL     1      -2.506   1.072   1.245  1.00  0.00           H  
HETATM   23  H11 UNL     1      -2.286  -1.324  -0.650  1.00  0.00           H  
HETATM   24  H12 UNL     1      -2.918  -1.304   1.069  1.00  0.00           H  
HETATM   25  H13 UNL     1      -4.396  -0.687  -1.276  1.00  0.00           H  
HETATM   26  H14 UNL     1      -4.737  -0.063   0.430  1.00  0.00           H  
HETATM   27  H15 UNL     1      -3.905   1.530  -1.809  1.00  0.00           H  
HETATM   28  H16 UNL     1      -3.883   2.027  -0.065  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16   17
CONECT    3    4   18   19
CONECT    4    5    5    6
CONECT    6    7
CONECT    7    8   20   21
CONECT    8    9   12   22
CONECT    9   10   23   24
CONECT   10   11   25   26
CONECT   11   12   27   28
END

HMDB0036188
     RDKit          3D
Tetrahydrofurfuryl butyrate
 28 28  0  0  0  0  0  0  0  0999 V2000
    4.3255    0.4924   -0.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5499   -0.3953   -1.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5634   -1.2880   -0.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5688   -0.5640    0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9807   -0.0769    1.4340 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2433   -0.3806   -0.0439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5669    0.3500    0.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9675    0.5438    0.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7367   -0.7312    0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0226   -0.1275   -0.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5564    1.2706   -0.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1419    1.2247   -0.7472 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5369   -0.0616    0.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7316    1.4101    0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2908    0.7319   -0.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3052   -1.0744   -1.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0601    0.1824   -1.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0393   -1.8587   -1.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1097   -1.9859    0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1013    1.3208    1.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5814   -0.2331    1.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5059    1.0724    1.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2858   -1.3245   -0.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9180   -1.3042    1.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3957   -0.6865   -1.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7374   -0.0629    0.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9049    1.5297   -1.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8828    2.0266   -0.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  8  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Tetrahydrofurfuryl butyric acid	Generator
(tetrahydro-2-Furanyl)methyl butanoate	HMDB
(tetrahydro-2-Furyl)methyl butyrate	HMDB
Butanoic acid, (tetrahydro-2-furanyl)methyl ester	HMDB
Butanoic acid, 2-tetrahydrofurylmethyl ester	HMDB
Butyric acid, tetrahydrofurfuryl ester	HMDB
FEMA 3057	HMDB
tetrahydro-2-Furylmethyl butanoate	HMDB
(Oxolan-2-yl)methyl butanoic acid	Generator

Chemical Formula

C₉H₁₆O₃

Average Molecular Weight

172.2215

Monoisotopic Molecular Weight

172.109944378

IUPAC Name

oxolan-2-ylmethyl butanoate

Traditional Name

oxolan-2-ylmethyl butanoate

CAS Registry Number

92345-48-7

SMILES

CCCC(=O)OCC1CCCO1

InChI Identifier

InChI=1S/C9H16O3/c1-2-4-9(10)12-7-8-5-3-6-11-8/h8H,2-7H2,1H3

InChI Key

DPZVDLFOAZNCBU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Tetrahydrofuran
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Sweet

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0036188)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036188)

Source

Endogenous

Endogenous (HMDB: HMDB0036188)

Animal

Animal (HMDB: HMDB0036188)

Exogenous

Food

Food (HMDB: HMDB0036188)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0036188)

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0036188)

Cellular process

Cell signaling (HMDB: HMDB0036188)

Biochemical process

Lipid transport (HMDB: HMDB0036188)

Role

Biological role

Energy storage (HMDB: HMDB0036188)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036188)

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0036188)

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	6.85 g/L	ALOGPS
logP	1.49	ALOGPS
logP	1.49	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	35.53 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	44.9 m³·mol⁻¹	ChemAxon
Polarizability	19.31 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]+	138.527	31661259
DarkChem	[M-H]-	136.573	31661259
DeepCCS	[M+H]+	139.675	30932474
DeepCCS	[M-H]-	136.081	30932474
DeepCCS	[M-2H]-	173.352	30932474
DeepCCS	[M+Na]+	148.603	30932474
AllCCS	[M+H]+	139.6	32859911
AllCCS	[M+H-H2O]+	135.5	32859911
AllCCS	[M+NH4]+	143.4	32859911
AllCCS	[M+Na]+	144.5	32859911
AllCCS	[M-H]-	141.2	32859911
AllCCS	[M+Na-2H]-	142.5	32859911
AllCCS	[M+HCOO]-	144.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tetrahydrofurfuryl butyrate	CCCC(=O)OCC1CCCO1	1760.3	Standard polar	33892256
Tetrahydrofurfuryl butyrate	CCCC(=O)OCC1CCCO1	1230.0	Standard non polar	33892256
Tetrahydrofurfuryl butyrate	CCCC(=O)OCC1CCCO1	1248.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Tetrahydrofurfuryl butyrate EI-B (Non-derivatized)	splash10-00di-9000000000-a9fd8fcc76090b5c73e9	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Tetrahydrofurfuryl butyrate EI-B (Non-derivatized)	splash10-00di-9000000000-a9fd8fcc76090b5c73e9	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tetrahydrofurfuryl butyrate GC-MS (Non-derivatized) - 70eV, Positive	splash10-000f-9200000000-01dae52b5a16d7c6ae3a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tetrahydrofurfuryl butyrate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tetrahydrofurfuryl butyrate 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 - Tetrahydrofurfuryl butyrate 10V, Positive-QTOF	splash10-00dr-6900000000-e498a49744767069028b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetrahydrofurfuryl butyrate 20V, Positive-QTOF	splash10-000i-9300000000-7ffe698d3169a04fa4b9	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetrahydrofurfuryl butyrate 40V, Positive-QTOF	splash10-0006-9000000000-39b9bd368a69f027cac9	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetrahydrofurfuryl butyrate 10V, Negative-QTOF	splash10-00dr-9800000000-4255f01f104f03cf2a8b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetrahydrofurfuryl butyrate 20V, Negative-QTOF	splash10-000i-9100000000-77f70b2684b6f1af6373	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetrahydrofurfuryl butyrate 40V, Negative-QTOF	splash10-00ko-9000000000-f67643afcf324799bddd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetrahydrofurfuryl butyrate 10V, Negative-QTOF	splash10-0uds-9600000000-00662e6e452b96710fec	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetrahydrofurfuryl butyrate 20V, Negative-QTOF	splash10-00kr-9000000000-a8cd81ebbd869a19a4f5	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetrahydrofurfuryl butyrate 40V, Negative-QTOF	splash10-014l-9000000000-86fb9b831ccf38ef2af3	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetrahydrofurfuryl butyrate 10V, Positive-QTOF	splash10-007c-9000000000-81426a4fe8f59e425ae5	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetrahydrofurfuryl butyrate 20V, Positive-QTOF	splash10-052o-9000000000-f859864cec0f605ddf43	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetrahydrofurfuryl butyrate 40V, Positive-QTOF	splash10-0006-9000000000-09520f4d5e4053a631f4	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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
Predicted 1D NMR	¹³C 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+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

FDB015042

KNApSAcK ID

Not Available

Chemspider ID

479603

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

551316

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Tetrahydrofurfuryl butyrate (HMDB0036188)

MOL for HMDB0036188 (Tetrahydrofurfuryl butyrate)

3D MOL for HMDB0036188 (Tetrahydrofurfuryl butyrate)

3D SDF for HMDB0036188 (Tetrahydrofurfuryl butyrate)

3D-SDF for HMDB0036188 (Tetrahydrofurfuryl butyrate)

PDB for HMDB0036188 (Tetrahydrofurfuryl butyrate)

3D PDB for HMDB0036188 (Tetrahydrofurfuryl butyrate)

SMILES for HMDB0036188 (Tetrahydrofurfuryl butyrate)

INCHI for HMDB0036188 (Tetrahydrofurfuryl butyrate)

Structure for HMDB0036188 (Tetrahydrofurfuryl butyrate)

3D Structure for HMDB0036188 (Tetrahydrofurfuryl butyrate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra