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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:59:05 UTC

Update Date

2023-02-21 17:26:00 UTC

HMDB ID

HMDB0037727

Secondary Accession Numbers

HMDB37727

Metabolite Identification

Common Name

Furfuryl pentanoate

Description

Furfuryl pentanoate 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 Furfuryl pentanoate.

Structure

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

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       5.862   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.196   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.530   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.636   2.149   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       9.863   2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.866   0.816   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.864   3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.198   2.667   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.197   3.437   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      11.197   4.977   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      15.359   1.136   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      12.531   2.667   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    6                                                       
CONECT    4    5    7                                                       
CONECT    5    4    9                                                       
CONECT    6    3   10                                                       
CONECT    7    4   12                                                       
CONECT    8    9   13                                                       
CONECT    9    5    8   12                                                  
CONECT   10    6   11   13                                                  
CONECT   11   10                                                            
CONECT   12    7    9                                                       
CONECT   13    8   10                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

COMPND    HMDB0037727
HETATM    1  C1  UNL     1      -4.370   0.047   0.165  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.499  -0.493  -0.945  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.092  -0.742  -0.512  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.408   0.512  -0.016  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.001   0.214   0.407  1.00  0.00           C  
HETATM    6  O1  UNL     1       0.452  -0.952   0.322  1.00  0.00           O  
HETATM    7  O2  UNL     1       0.832   1.204   0.899  1.00  0.00           O  
HETATM    8  C6  UNL     1       2.161   1.003   1.315  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.043   0.483   0.226  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.403  -0.825  -0.023  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.223  -0.855  -1.118  1.00  0.00           C  
HETATM   12  C10 UNL     1       4.344   0.460  -1.515  1.00  0.00           C  
HETATM   13  O3  UNL     1       3.643   1.219  -0.710  1.00  0.00           O  
HETATM   14  H1  UNL     1      -5.388   0.182  -0.257  1.00  0.00           H  
HETATM   15  H2  UNL     1      -4.387  -0.615   1.057  1.00  0.00           H  
HETATM   16  H3  UNL     1      -4.018   1.085   0.435  1.00  0.00           H  
HETATM   17  H4  UNL     1      -3.547   0.222  -1.775  1.00  0.00           H  
HETATM   18  H5  UNL     1      -3.936  -1.489  -1.222  1.00  0.00           H  
HETATM   19  H6  UNL     1      -2.023  -1.541   0.237  1.00  0.00           H  
HETATM   20  H7  UNL     1      -1.523  -1.085  -1.400  1.00  0.00           H  
HETATM   21  H8  UNL     1      -1.946   0.867   0.887  1.00  0.00           H  
HETATM   22  H9  UNL     1      -1.462   1.257  -0.807  1.00  0.00           H  
HETATM   23  H10 UNL     1       2.560   2.004   1.611  1.00  0.00           H  
HETATM   24  H11 UNL     1       2.217   0.331   2.210  1.00  0.00           H  
HETATM   25  H12 UNL     1       3.087  -1.661   0.553  1.00  0.00           H  
HETATM   26  H13 UNL     1       4.711  -1.674  -1.626  1.00  0.00           H  
HETATM   27  H14 UNL     1       4.925   0.844  -2.364  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4   19   20
CONECT    4    5   21   22
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   23   24
CONECT    9   10   10   13
CONECT   10   11   25
CONECT   11   12   12   26
CONECT   12   13   27
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Furfuryl pentanoic acid	Generator
2-Furanylmethyl pentanoate	HMDB
2-Furfuryl pentanoate	HMDB
2-Furylmethyl pentanoate	HMDB
alpha-Furfuryl pentanoate	HMDB
FEMA 3397	HMDB
Furfuryl valerate	HMDB
Pentanoic acid, 2-furanylmethyl ester	HMDB

Chemical Formula

C₁₀H₁₄O₃

Average Molecular Weight

182.2164

Monoisotopic Molecular Weight

182.094294314

IUPAC Name

furan-2-ylmethyl pentanoate

Traditional Name

furan-2-ylmethyl pentanoate

CAS Registry Number

36701-01-6

SMILES

CCCCC(=O)OCC1=CC=CO1

InChI Identifier

InChI=1S/C10H14O3/c1-2-3-6-10(11)13-8-9-5-4-7-12-9/h4-5,7H,2-3,6,8H2,1H3

InChI Key

HRYAVTBTUKVHBU-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
Heteroaromatic compound
Furan
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Organoleptic effect

Taste

Sweet

Odor

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0037727)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037727)

Source

Endogenous

Endogenous (HMDB: HMDB0037727)

Animal

Animal (HMDB: HMDB0037727)

Exogenous

Food

Food (HMDB: HMDB0037727)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0037727)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0037727)

Lipid metabolism pathway (HMDB: HMDB0037727)

Biochemical process

Lipid transport (HMDB: HMDB0037727)

Role

Biological role

Energy source (HMDB: HMDB0037727)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0037727)

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0037727)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	82.00 to 83.00 °C. @ 1.00 mm Hg	The Good Scents Company Information System
Water Solubility	171 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	2.631 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.36 g/L	ALOGPS
logP	2.83	ALOGPS
logP	2.3	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	39.44 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	48.25 m³·mol⁻¹	ChemAxon
Polarizability	20.13 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]+	141.701	31661259
DarkChem	[M-H]-	139.845	31661259
DeepCCS	[M+H]+	142.78	30932474
DeepCCS	[M-H]-	139.671	30932474
DeepCCS	[M-2H]-	176.647	30932474
DeepCCS	[M+Na]+	151.859	30932474
AllCCS	[M+H]+	141.3	32859911
AllCCS	[M+H-H2O]+	137.2	32859911
AllCCS	[M+NH4]+	145.0	32859911
AllCCS	[M+Na]+	146.1	32859911
AllCCS	[M-H]-	143.4	32859911
AllCCS	[M+Na-2H]-	144.4	32859911
AllCCS	[M+HCOO]-	145.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Furfuryl pentanoate	CCCCC(=O)OCC1=CC=CO1	1783.0	Standard polar	33892256
Furfuryl pentanoate	CCCCC(=O)OCC1=CC=CO1	1280.2	Standard non polar	33892256
Furfuryl pentanoate	CCCCC(=O)OCC1=CC=CO1	1293.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Furfuryl pentanoate EI-B (Non-derivatized)	splash10-001i-9000000000-365968241922b1cc5499	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Furfuryl pentanoate EI-B (Non-derivatized)	splash10-001i-9000000000-365968241922b1cc5499	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Furfuryl pentanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9000000000-08e192fe0d9baae398ea	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Furfuryl pentanoate 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 - Furfuryl pentanoate 10V, Positive-QTOF	splash10-001i-2900000000-b3e15acbac313082d5d1	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Furfuryl pentanoate 20V, Positive-QTOF	splash10-001m-9400000000-88b1ac39403cf448ddb1	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Furfuryl pentanoate 40V, Positive-QTOF	splash10-052f-9000000000-81ea31953fd0501b86ff	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Furfuryl pentanoate 10V, Negative-QTOF	splash10-001i-2900000000-ec18d8c072f9a183802f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Furfuryl pentanoate 20V, Negative-QTOF	splash10-001j-9700000000-7bec93dec727afde74d2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Furfuryl pentanoate 40V, Negative-QTOF	splash10-014j-9100000000-fc86769e6143f2730d45	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Furfuryl pentanoate 10V, Negative-QTOF	splash10-000t-9300000000-b8fa8974948c9d413e46	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Furfuryl pentanoate 20V, Negative-QTOF	splash10-00ls-9000000000-34a223f682bcb92eff14	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Furfuryl pentanoate 40V, Negative-QTOF	splash10-02t9-9000000000-0bd4b5e9ca743c418dd6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Furfuryl pentanoate 10V, Positive-QTOF	splash10-001u-9000000000-ffcad06febf3c9f58657	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Furfuryl pentanoate 20V, Positive-QTOF	splash10-001i-9000000000-7d65b399c6fa8b553361	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Furfuryl pentanoate 40V, Positive-QTOF	splash10-001i-9000000000-eab9b5fee7bd26016b74	2021-09-23	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

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

FDB016857

KNApSAcK ID

Not Available

Chemspider ID

55812

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

61955

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1023411

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 Furfuryl pentanoate (HMDB0037727)

MOL for HMDB0037727 (Furfuryl pentanoate)

3D MOL for HMDB0037727 (Furfuryl pentanoate)

3D SDF for HMDB0037727 (Furfuryl pentanoate)

3D-SDF for HMDB0037727 (Furfuryl pentanoate)

PDB for HMDB0037727 (Furfuryl pentanoate)

3D PDB for HMDB0037727 (Furfuryl pentanoate)

SMILES for HMDB0037727 (Furfuryl pentanoate)

INCHI for HMDB0037727 (Furfuryl pentanoate)

Structure for HMDB0037727 (Furfuryl pentanoate)

3D Structure for HMDB0037727 (Furfuryl pentanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra