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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

2012-09-11 17:53:08 UTC

Update Date

2023-02-21 17:22:57 UTC

HMDB ID

HMDB0032993

Secondary Accession Numbers

HMDB32993

Metabolite Identification

Common Name

2-Thiophenemethanol

Description

2-Thiophenemethanol 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. 2-Thiophenemethanol has been detected, but not quantified in, asparagus (Asparagus officinalis) and corns (Zea mays). This could make 2-thiophenemethanol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Thiophenemethanol.

Structure

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-(Hydroxymethyl)-thiophene	HMDB
2-(Hydroxymethyl)thiophene	HMDB
2-Hydroxymethylthiophene	HMDB
2-Thenyl alcohol	HMDB
2-Thienyl carbinol	HMDB
2-Thienylmethanol	HMDB
2-Thiophenecarbinol	HMDB
Thenyl alcohol	HMDB
Thiophene-2-methanol	HMDB

Chemical Formula

C₅H₆OS

Average Molecular Weight

114.166

Monoisotopic Molecular Weight

114.013935504

IUPAC Name

(thiophen-2-yl)methanol

Traditional Name

2-hydroxymethylthiophene

CAS Registry Number

636-72-6

SMILES

OCC1=CC=CS1

InChI Identifier

InChI=1S/C5H6OS/c6-4-5-2-1-3-7-5/h1-3,6H,4H2

InChI Key

ZPHGMBGIFODUMF-UHFFFAOYSA-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
Thiophene
Organic oxygen compound
Hydrocarbon derivative
Aromatic alcohol
Primary alcohol
Organooxygen compound
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0032993)
Cytoplasm (HMDB: HMDB0032993)

Source

Exogenous

Exogenous (HMDB: HMDB0032993)

Food

Food (HMDB: HMDB0032993)

Vegetable

Shoot vegetable

Asparagus (FooDB: FOOD00021)

Cereal and cereal product

Cereal

Corn (FooDB: FOOD00205)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0032993)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	206.00 to 207.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	61580 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	0.87	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.12 g/L	ALOGPS
logP	0.96	ALOGPS
logP	1.12	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	14.52	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	29.76 m³·mol⁻¹	ChemAxon
Polarizability	11.56 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]+	119.686	31661259
DarkChem	[M-H]-	115.42	31661259
DeepCCS	[M+H]+	126.492	30932474
DeepCCS	[M-H]-	124.574	30932474
DeepCCS	[M-2H]-	160.097	30932474
DeepCCS	[M+Na]+	134.343	30932474
AllCCS	[M+H]+	121.6	32859911
AllCCS	[M+H-H2O]+	116.7	32859911
AllCCS	[M+NH4]+	126.2	32859911
AllCCS	[M+Na]+	127.5	32859911
AllCCS	[M-H]-	123.5	32859911
AllCCS	[M+Na-2H]-	126.5	32859911
AllCCS	[M+HCOO]-	129.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Thiophenemethanol	OCC1=CC=CS1	1947.6	Standard polar	33892256
2-Thiophenemethanol	OCC1=CC=CS1	997.2	Standard non polar	33892256
2-Thiophenemethanol	OCC1=CC=CS1	1021.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Thiophenemethanol,1TMS,isomer #1	C[Si](C)(C)OCC1=CC=CS1	1151.1	Semi standard non polar	33892256
2-Thiophenemethanol,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1=CC=CS1	1364.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 2-Thiophenemethanol EI-B (Non-derivatized)	splash10-01p2-9200000000-47c937806f652ce016bb	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Thiophenemethanol EI-B (Non-derivatized)	splash10-01p2-9200000000-47c937806f652ce016bb	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Thiophenemethanol GC-MS (Non-derivatized) - 70eV, Positive	splash10-03ej-9200000000-30c55df5a45b25fd721b	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Thiophenemethanol GC-MS (1 TMS) - 70eV, Positive	splash10-00dj-9300000000-82fcda87de1eb9090bd3	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Thiophenemethanol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Thiophenemethanol 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 - 2-Thiophenemethanol 10V, Positive-QTOF	splash10-014i-0900000000-45ae3dfb163ca6b4a3fb	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Thiophenemethanol 20V, Positive-QTOF	splash10-014i-2900000000-ca758e19bb02b4499b75	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Thiophenemethanol 40V, Positive-QTOF	splash10-0gbi-9000000000-cb1993e6df60547dd10b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Thiophenemethanol 10V, Negative-QTOF	splash10-03di-6900000000-3118be7acb34bda8aaa1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Thiophenemethanol 20V, Negative-QTOF	splash10-001i-9200000000-c288b8149b6c2c4574ed	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Thiophenemethanol 40V, Negative-QTOF	splash10-0a4i-9000000000-d3d8609c4b85c3b59487	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Thiophenemethanol 10V, Negative-QTOF	splash10-03e9-9600000000-0cd3d42211d88317eb97	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Thiophenemethanol 20V, Negative-QTOF	splash10-001i-9000000000-7d99ce9954aa98dbedf6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Thiophenemethanol 40V, Negative-QTOF	splash10-001i-9000000000-48958326fc65c92da367	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Thiophenemethanol 10V, Positive-QTOF	splash10-0002-9100000000-dfc52436dcbf3cdcf603	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Thiophenemethanol 20V, Positive-QTOF	splash10-0002-9000000000-167ccc56d8088db4ba45	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Thiophenemethanol 40V, Positive-QTOF	splash10-0udj-9000000000-908be216500660ef5d90	2021-09-23	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+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

FDB010982

KNApSAcK ID

Not Available

Chemspider ID

62674

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

69467

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1181071

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 2-Thiophenemethanol (HMDB0032993)

MOL for HMDB0032993 (2-Thiophenemethanol)

3D MOL for HMDB0032993 (2-Thiophenemethanol)

3D SDF for HMDB0032993 (2-Thiophenemethanol)

3D-SDF for HMDB0032993 (2-Thiophenemethanol)

PDB for HMDB0032993 (2-Thiophenemethanol)

3D PDB for HMDB0032993 (2-Thiophenemethanol)

SMILES for HMDB0032993 (2-Thiophenemethanol)

INCHI for HMDB0032993 (2-Thiophenemethanol)

Structure for HMDB0032993 (2-Thiophenemethanol)

3D Structure for HMDB0032993 (2-Thiophenemethanol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra