MiMeDB: Showing metabocard for 2-(Hydroxymethyl)phenol (MMDBc0049985)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-04-29 22:47:37 UTC

Update Date

2022-09-01 02:17:45 UTC

Metabolite ID

MMDBc0049985

Metabolite Identification

Common Name

2-(Hydroxymethyl)phenol

Description

2-Hydroxybenzyl alcohol (CAS Number 90-01-7) is a stable light brown crystalline powder.

Structure

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

Synonyms

Value	Source
2-(Hydroxymethyl)phenol	ChEBI
Saligenin	ChEBI
2-Monomethylolphenol	HMDB
O-Hydroxybenzyl alcohol	HMDB
Salicyl alcohol, monosodium salt	HMDB
Salicyl alcohol, disodium salt	HMDB
2-Methylol phenol	HMDB
Salicyl alcohol, (ar)-isomer	HMDB
2-Hydroxybenzyl alcohol	ChEBI
Salicyl alcohol	MeSH

Molecular Formula

C₇H₈O₂

Average Mass

124.1372

Monoisotopic Mass

124.0524295

IUPAC Name

2-(hydroxymethyl)phenol

Traditional Name

saligenin

CAS Registry Number

Not Available

SMILES

OCC1=C(O)C=CC=C1

InChI Identifier

InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2

InChI Key

CQRYARSYNCAZFO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzyl alcohols. These are organic compounds containing the phenylmethanol substructure.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzyl alcohols

Direct Parent

Benzyl alcohols

Alternative Parents

Substituents

Benzyl alcohol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Organic oxygen compound
Hydrocarbon derivative
Aromatic alcohol
Primary alcohol
Organooxygen compound
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

aromatic primary alcohol (CHEBI:16464 )
hydroxybenzyl alcohol (CHEBI:16464 )
a small molecule (CPD-173 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	67.7 g/L	ALOGPS
logP	0.4	ALOGPS
logP	0.9	ChemAxon
logS	-0.26	ALOGPS
pKa (Strongest Acidic)	9.92	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	34.85 m³·mol⁻¹	ChemAxon
Polarizability	12.73 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-054k-1930000000-f8172fe371c17c74ba94	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-054k-1930000000-f8172fe371c17c74ba94	2018-05-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-05fv-9600000000-4b83c8fac9165343d720	2017-09-20	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-0fmi-9820000000-764178277b32a178f19d	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-05fr-0900000000-8830e8db8fe9e6fc2cff	2021-09-20	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-056r-0900000000-26796fdc9610ea856527	2015-05-26	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-2900000000-def588b8f7c1a2eba3a6	2015-05-26	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0kdi-9300000000-ec394c5392261ee22353	2015-05-26	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-1900000000-d7edee8f33d4463aca0a	2015-05-27	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-006x-7900000000-f516d939b84e1234ef9a	2015-05-27	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-43ab8019010e4f0e942b	2015-05-27	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a6r-2900000000-6d392cc36741f85addec	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a6r-8900000000-acdbc06ff746a237eaab	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fvi-9000000000-85b945b4c4c6044e65c6	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-006x-9800000000-3d5053269318518fc789	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-4900000000-39a17328b495f62bd398	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00r6-9200000000-4f70aa55c8e8f60072f6	2021-09-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-24	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0007686	Water	2-(Hydroxymethyl)phenol	Not Available	6-phospho-beta-glucosidase	VMH	30371894
MMDBr0007687	Water	2-(Hydroxymethyl)phenol	Not Available	Salicin 6 phosphate glucohydrolase	VMH	30371894
MMDBr0019149	Water	Œ≤-D-glucose 1-phosphate	6-phospho-beta-glucosidase BglB	Carbohydrate hydrolysis	PathBank	31602464

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Actinobacteria	44	Human feces; Human pleural fluid plaque; Human dental plaque; Human sputum; Human ; Human supragingival plaque; Human mucosa; Human subgingival plaque	Metabolic reconstruction
Bacteria	Firmicutes	261	Human feces; Human ; Pig ; Human supragingival plaque; Human saliva; Cattle	Metabolic reconstruction
Bacteria	Proteobacteria	70	Human feces; Human ; Human feces; pleural fluid plaque; bal; Human stool	Metabolic reconstruction
Bacteria	Bacteroidetes	27	Human feces; Human ; Human stool; Human gastric fluid; Human urine	Metabolic reconstruction
Bacteria	Spirochaetes	1	Human feces	Metabolic reconstruction
Bacteria	Fusobacteria	6	Human feces; Human	Metabolic reconstruction
Eukaryota/Fungi	Ascomycota	1		Metabolic reconstruction
Bacteria	Planctomycetes	1	Human feces	Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB

External Links

HMDB ID

HMDB0059709

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB031162

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C02323

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Salicyl alcohol

METLIN ID

Not Available

PubChem Compound

5146

PDB ID

Not Available

ChEBI ID

16464

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Roux A, Xu Y, Heilier JF, Olivier MF, Ezan E, Tabet JC, Junot C: Annotation of the human adult urinary metabolome and metabolite identification using ultra high performance liquid chromatography coupled to a linear quadrupole ion trap-Orbitrap mass spectrometer. Anal Chem. 2012 Aug 7;84(15):6429-37. doi: 10.1021/ac300829f. Epub 2012 Jul 17. [PubMed:22770225 ]

Showing metabocard for 2-(Hydroxymethyl)phenol (MMDBc0049985)

MOL for #<Metabolite:0x00007fe2a8f21998>

3D MOL for #<Metabolite:0x00007fe2a8f21998>

3D SDF for #<Metabolite:0x00007fe2a8f21998>

3D-SDF for #<Metabolite:0x00007fe2a8f21998>

PDB for #<Metabolite:0x00007fe2a8f21998>

3D PDB for #<Metabolite:0x00007fe2a8f21998>

SMILES for #<Metabolite:0x00007fe2a8f21998>

INCHI for #<Metabolite:0x00007fe2a8f21998>

Structure for #<Metabolite:0x00007fe2a8f21998>

3D Structure for #<Metabolite:0x00007fe2a8f21998>