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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:12:04 UTC

Update Date

2023-02-21 17:28:26 UTC

HMDB ID

HMDB0040638

Secondary Accession Numbers

HMDB40638

Metabolite Identification

Common Name

3-(3-Furanyl)-2-methyl-2-propenal

Description

3-(3-Furanyl)-2-methyl-2-propenal belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. 3-(3-Furanyl)-2-methyl-2-propenal has been detected, but not quantified in, pulses. This could make 3-(3-furanyl)-2-methyl-2-propenal a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-(3-Furanyl)-2-methyl-2-propenal.

Structure

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
a-Methyl-3-furanacrolein, 8ci	HMDB

Chemical Formula

C₈H₈O₂

Average Molecular Weight

136.1479

Monoisotopic Molecular Weight

136.0524295

IUPAC Name

(2Z)-3-(furan-3-yl)-2-methylprop-2-enal

Traditional Name

(2Z)-3-(furan-3-yl)-2-methylprop-2-enal

CAS Registry Number

28043-36-9

SMILES

C\C(C=O)=C\C1=COC=C1

InChI Identifier

InChI=1S/C8H8O2/c1-7(5-9)4-8-2-3-10-6-8/h2-6H,1H3/b7-4-

InChI Key

WHDVHEXMVPUJNI-DAXSKMNVSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Heteroaromatic compounds

Sub Class

Not Available

Direct Parent

Heteroaromatic compounds

Alternative Parents

Substituents

Heteroaromatic compound
Furan
Enal
Alpha,beta-unsaturated aldehyde
Oxacycle
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0040638)
Cytoplasm (HMDB: HMDB0040638)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040638)

Source

Exogenous

Exogenous (HMDB: HMDB0040638)

Food

Food (HMDB: HMDB0040638)

Pulse

Pulses (FooDB: FOOD00867)

Endogenous

Plant

Fabaceae (HMDB: HMDB0040638)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0040638)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	41 °C	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	4.3 g/L	ALOGPS
logP	1.49	ALOGPS
logP	1.51	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Basic)	-2.9	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	2	ChemAxon
Refractivity	39 m³·mol⁻¹	ChemAxon
Polarizability	14 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	131.719	31661259
DarkChem	[M-H]-	126.895	31661259
DeepCCS	[M+H]+	135.243	30932474
DeepCCS	[M-H]-	131.413	30932474
DeepCCS	[M-2H]-	169.066	30932474
DeepCCS	[M+Na]+	144.605	30932474
AllCCS	[M+H]+	127.2	32859911
AllCCS	[M+H-H2O]+	122.6	32859911
AllCCS	[M+NH4]+	131.6	32859911
AllCCS	[M+Na]+	132.9	32859911
AllCCS	[M-H]-	126.0	32859911
AllCCS	[M+Na-2H]-	127.6	32859911
AllCCS	[M+HCOO]-	129.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-(3-Furanyl)-2-methyl-2-propenal	C\C(C=O)=C\C1=COC=C1	1857.2	Standard polar	33892256
3-(3-Furanyl)-2-methyl-2-propenal	C\C(C=O)=C\C1=COC=C1	1093.4	Standard non polar	33892256
3-(3-Furanyl)-2-methyl-2-propenal	C\C(C=O)=C\C1=COC=C1	1134.5	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 - 3-(3-Furanyl)-2-methyl-2-propenal GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a5i-8900000000-ec7a1e6e7897ec4b9b2b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(3-Furanyl)-2-methyl-2-propenal 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 - 3-(3-Furanyl)-2-methyl-2-propenal 10V, Positive-QTOF	splash10-000i-1900000000-42b84e546c5256635bae	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3-Furanyl)-2-methyl-2-propenal 20V, Positive-QTOF	splash10-00kr-9600000000-615f6698b990ffb6e0a1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3-Furanyl)-2-methyl-2-propenal 40V, Positive-QTOF	splash10-1010-9100000000-7356e330ba89b1a41acc	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3-Furanyl)-2-methyl-2-propenal 10V, Negative-QTOF	splash10-000i-0900000000-066a9d1e47f6a273189b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3-Furanyl)-2-methyl-2-propenal 20V, Negative-QTOF	splash10-0a4r-2900000000-155b75f7b108beaa64ee	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3-Furanyl)-2-methyl-2-propenal 40V, Negative-QTOF	splash10-004i-9200000000-9f902b485f9cf870a63d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3-Furanyl)-2-methyl-2-propenal 10V, Positive-QTOF	splash10-001r-9500000000-38b1309079f985fce229	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3-Furanyl)-2-methyl-2-propenal 20V, Positive-QTOF	splash10-000x-9200000000-418cf533dd3d035c4094	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3-Furanyl)-2-methyl-2-propenal 40V, Positive-QTOF	splash10-00p3-9000000000-b8f7cbe761ddd753b12b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3-Furanyl)-2-methyl-2-propenal 10V, Negative-QTOF	splash10-000i-0900000000-8fe7e7693a3b4074056b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3-Furanyl)-2-methyl-2-propenal 20V, Negative-QTOF	splash10-0a4i-4900000000-86344d5e220315b25726	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3-Furanyl)-2-methyl-2-propenal 40V, Negative-QTOF	splash10-017l-9000000000-fcfb6a3368c54c30b625	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	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

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

FDB020430

KNApSAcK ID

Not Available

Chemspider ID

30777497

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131258126

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 3-(3-Furanyl)-2-methyl-2-propenal (HMDB0040638)

MOL for HMDB0040638 (3-(3-Furanyl)-2-methyl-2-propenal)

3D MOL for HMDB0040638 (3-(3-Furanyl)-2-methyl-2-propenal)

3D SDF for HMDB0040638 (3-(3-Furanyl)-2-methyl-2-propenal)

3D-SDF for HMDB0040638 (3-(3-Furanyl)-2-methyl-2-propenal)

PDB for HMDB0040638 (3-(3-Furanyl)-2-methyl-2-propenal)

3D PDB for HMDB0040638 (3-(3-Furanyl)-2-methyl-2-propenal)

SMILES for HMDB0040638 (3-(3-Furanyl)-2-methyl-2-propenal)

INCHI for HMDB0040638 (3-(3-Furanyl)-2-methyl-2-propenal)

Structure for HMDB0040638 (3-(3-Furanyl)-2-methyl-2-propenal)

3D Structure for HMDB0040638 (3-(3-Furanyl)-2-methyl-2-propenal)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra