Human Metabolome Database: Showing metabocard for 2-Furancarboxaldehyde (HMDB0032914)

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Record Information

Version

4.0

Status

Detected and Quantified

Creation Date

2012-09-11 17:52:39 UTC

Update Date

2019-07-23 06:12:06 UTC

HMDB ID

HMDB0032914

Secondary Accession Numbers

HMDB32914

Metabolite Identification

Common Name

2-Furancarboxaldehyde

Description

2-Furancarboxaldehyde is found in allspice. 2-Furancarboxaldehyde is a flavour ingredient. 2-Furancarboxaldehyde is present in coffee, calamus, matsutake mushroom (Tricholoma matsutake), pumpkin, malt, peated malt, Bourbon vanilla, Lamb's lettuce, pimento leaf and various fruits, e.g. apple, apricot, sweet cherry, morello cherry, orange, grapefruit, Chinese quince and a common consit of essential oils.Furfural is an organic compound derived from a variety of agricultural byproducts, including corncobs, oat, wheat bran, and sawdust. (Wikipedia).

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
2-Formylfuran	ChEBI
2-Furaldehyde	ChEBI
2-Furanaldehyde	ChEBI
2-Furancarbonal	ChEBI
2-Furyl-methanal	ChEBI
2-Furylcarboxaldehyde	ChEBI
Furaldehyde	ChEBI
2-Formyl furan	HMDB
2-Formylofuran	HMDB
2-Furaldehyde, 8ci	HMDB
2-Furancarboxyaldehyde	HMDB
2-Furfural	HMDB
2-Furfuraldehyde	HMDB
2-Furylaldehyde	HMDB
2-Furylaldehyde xypropane	HMDB
2-Furylmethanal	HMDB
a-Furfuraldehyde	HMDB
a-Furole	HMDB
alpha-Furfuraldehyde	HMDB
alpha-Furole	HMDB
FEMA 2489	HMDB
Fural	HMDB
Furale	HMDB
Furan-2-aldehyde	HMDB
Furan-2-carbaldehyde	HMDB
Furan-2-carboxaldehyde	HMDB
Furancarbonal	HMDB
Furfural	HMDB
Furfuraldehyde	HMDB
Furfurale	HMDB
Furfuralu	HMDB
Furfurol	HMDB
Furfurole	HMDB
Furfurylaldehyde	HMDB
Furol	HMDB
Furole	HMDB
Furyl-methanal	HMDB

Chemical Formula

C₅H₄O₂

Average Molecular Weight

96.0841

Monoisotopic Molecular Weight

96.021129372

IUPAC Name

furan-2-carbaldehyde

Traditional Name

bran oil

CAS Registry Number

98-01-1

SMILES

O=CC1=CC=CO1

InChI Identifier

InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H

InChI Key

HYBBIBNJHNGZAN-UHFFFAOYSA-N

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as aryl-aldehydes. These are compounds containing an aldehyde group directly attached to an aromatic ring.

Kingdom

Organic compounds

Super Class

Organooxygen compounds

Class

Carbonyl compounds

Sub Class

Aldehydes

Direct Parent

Aryl-aldehydes

Alternative Parents

Substituents

Aryl-aldehyde
Heteroaromatic compound
Furan
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

aldehyde (CHEBI:34768 )
furans (CHEBI:34768 )
a small molecule (CPD0-2357 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Food

Biological:

Plant:

Biological location:

Biofluid and excreta:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Biological role:

Nutrient

Physical Properties

State

Liquid

Experimental Properties

Property	Value	Reference
Melting Point	-37 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	74.1 mg/mL at 25 °C	Not Available
LogP	0.41	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	15.4 g/L	ALOGPS
logP	0.43	ALOGPS
logP	0.75	ChemAxon
logS	-0.79	ALOGPS
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	30.21 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	25.03 m³·mol⁻¹	ChemAxon
Polarizability	8.87 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-9000000000-316042e81451a85c85c7	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-0002-9000000000-c11251a363a8758eff6f	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-9000000000-34f068d9c1909d5f383c	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000b-9000000000-0ba2bcde82e913fd4d05	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-9000000000-316042e81451a85c85c7	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-0002-9000000000-c11251a363a8758eff6f	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-9000000000-34f068d9c1909d5f383c	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000b-9000000000-0ba2bcde82e913fd4d05	JSpectraViewer \| MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9000000000-6a50101e12b2852abfe7	JSpectraViewer \| MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-9000000000-51503229d4632a8e7416	JSpectraViewer \| MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-9000000000-6ae7dc2ce8bff7c66af8	JSpectraViewer \| MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014j-9000000000-37485ba5d1e4b146d772	JSpectraViewer \| MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9000000000-a1565672c6279cb40dc9	JSpectraViewer \| MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9000000000-d2ca5fa431fe1ddfe8d8	JSpectraViewer \| MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-9000000000-66f1badd4a3cbb2a48c3	JSpectraViewer \| MoNA
MS	Mass Spectrum (Electron Ionization)	splash10-000b-9000000000-cd9428558cbd2156d088	JSpectraViewer \| MoNA
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Feces
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/Pathwhiz	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified		Adult (>18 years old)	Both	Normal	17314143	details
Feces	Detected and Quantified	0-202530.908 nmol/g wet feces	Children (1-13 years old)	Not Specified	Normal	21970810	details
Urine	Detected but not Quantified		Adult (>18 years old)	Both	Normal	22284503	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified		Adult (>18 years old)	Both	Intestinal infections	14684577	details
Feces	Detected but not Quantified		Adult (>18 years old)	Both	Campylobacter jejuni infection	17314143	details
Feces	Detected but not Quantified		Adult (>18 years old)	Both	Clostridium difficile infection	17314143	details
Feces	Detected but not Quantified		Adult (>18 years old)	Both	Ulcerative Colitis	17314143	details
Feces	Detected and Quantified	0-72471.234 nmol/g wet feces	Children (1-13 years old)	Not Specified	Treated celiac disease	21970810	details
Urine	Detected but not Quantified		Adult (>18 years old)	Both	Breast cancer	22284503	details

Associated Disorders and Diseases

Disease References

Ulcerative colitis
Garner CE, Smith S, de Lacy Costello B, White P, Spencer R, Probert CS, Ratcliffe NM: Volatile organic compounds from feces and their potential for diagnosis of gastrointestinal disease. FASEB J. 2007 Jun;21(8):1675-88. Epub 2007 Feb 21. [PubMed:17314143 ]
Celiac disease
Di Cagno R, De Angelis M, De Pasquale I, Ndagijimana M, Vernocchi P, Ricciuti P, Gagliardi F, Laghi L, Crecchio C, Guerzoni ME, Gobbetti M, Francavilla R: Duodenal and faecal microbiota of celiac children: molecular, phenotype and metabolome characterization. BMC Microbiol. 2011 Oct 4;11:219. doi: 10.1186/1471-2180-11-219. [PubMed:21970810 ]
Enteritis
Probert CS, Jones PR, Ratcliffe NM: A novel method for rapidly diagnosing the causes of diarrhoea. Gut. 2004 Jan;53(1):58-61. [PubMed:14684577 ]
Perillyl alcohol administration for cancer treatment
Silva CL, Passos M, Camara JS: Solid phase microextraction, mass spectrometry and metabolomic approaches for detection of potential urinary cancer biomarkers--a powerful strategy for breast cancer diagnosis. Talanta. 2012 Jan 30;89:360-8. doi: 10.1016/j.talanta.2011.12.041. Epub 2011 Dec 22. [PubMed:22284503 ]