Bovine Metabolome Database: Showing metabocard for 3-Hydroxybenzoic acid (BMDB0002466)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-09-30 22:55:29 UTC

Update Date

2020-05-05 18:37:59 UTC

BMDB ID

BMDB0002466

Secondary Accession Numbers

BMDB02466

Metabolite Identification

Common Name

3-Hydroxybenzoic acid

Description

3-Hydroxybenzoic acid, also known as 3-hydroxybenzoate or 3-carboxyphenol, belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. Hydroxybenzoic acid derivatives are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups. 3-Hydroxybenzoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). 3-Hydroxybenzoic acid exists in all living organisms, ranging from bacteria to humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-Carboxyphenol	ChEBI
m-Hydroxybenzoic acid	ChEBI
m-Salicylic acid	ChEBI
m-Hydroxybenzoate	Generator
m-Salicylate	Generator
3-Hydroxybenzoate	Generator
3-Hydroxybenzoic acid, monosodium salt	HMDB
Sodium 3-hydroxybenzoic acid	HMDB
3-Hydroxybenzoic acid, copper (2+) (1:1) salt	HMDB
3-Hydroxy benzoate	HMDB
3-Hydroxy benzoic acid	HMDB
Acido m-idrossibenzoico	HMDB
Kyselina 3-hydroxybenzoova	HMDB
m-Hba	HMDB
Meta-hydroxybenzoate	HMDB
Meta-hydroxybenzoic acid	HMDB
3-Hydroxybenzoic acid	KEGG
3-Hydroxybenzenecarboxylic acid	HMDB

Chemical Formula

C₇H₆O₃

Average Molecular Weight

138.122

Monoisotopic Molecular Weight

138.031694053

IUPAC Name

3-hydroxybenzoic acid

Traditional Name

3-hydroxybenzoic acid

CAS Registry Number

99-06-9

SMILES

OC(=O)C1=CC(O)=CC=C1

InChI Identifier

InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)

InChI Key

IJFXRHURBJZNAO-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. Hydroxybenzoic acid derivatives are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Hydroxybenzoic acid derivatives

Alternative Parents

Substituents

Hydroxybenzoic acid
Benzoic acid
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

monohydroxybenzoic acid (CHEBI:30764 )

Ontology

Status

Detected but not Quantified

Origin

Exogenous

Biofunction

Not Available

Application

Not Available

Cellular locations

Not Available

Physical Properties

State

Solid

Experimental Properties

Property	Value	Reference
Melting Point	202 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	7.25 mg/mL at 25 °C	Not Available
LogP	1.5	HANSCH,C ET AL. (1995)

Predicted Properties

Property	Value	Source
logP	1.81	ALOGPS
logP	1.33	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	3.84	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	35.3 m³·mol⁻¹	ChemAxon
Polarizability	12.92 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	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key
GC-MS	GC-MS Spectrum - GC-MS (2 TMS)	splash10-00r6-4970000000-64e7f8ae165c16e980cb	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000i-9500000000-d9aa814a2f50d1d836f5	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-01b9-0490000000-8dc7d3f9d21b46e65fce	View in MoNA
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-00r6-4970000000-64e7f8ae165c16e980cb	View in MoNA
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-01bc-2970000000-477e1a234b54225b30d5	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0079-6900000000-5fa59abbf3516f7f1f5d	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-00r6-7950000000-6f1a99dee5c832c26f1f	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	View in JSpectraViewer
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-000i-0900000000-3af4e5d6be21011f5230	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-0006-9200000000-3ab18be5287b6641a69d	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-0006-9000000000-0d35a29dba0bb2378516	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-0006-9000000000-7e857f89355a610eeaff	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-0006-9000000000-939e8bb535cf95146346	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-000l-4900000000-81482c693c488ad8f4c5	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - , negative	splash10-0006-9300000000-3ea8e8c9716e4cd85094	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0v00-9000000000-a7519a6737a56791b32a	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-004i-9100000000-f3ee48547af32228569f	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-002b-9000000000-91492c478336a09f89be	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-0006-9200000000-d2267887d40d9d3f1421	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0002-9100000000-a69645e9bb295c644ecb	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0002-9100000000-6b4d7fb8d228954a5f4e	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-004i-9000000000-44051ba8922f4aa46637	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0ufr-9000000000-0d14d8fa47f3fce12bbf	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9000000000-32454e9da3c7f75adb07	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-014i-9000000000-c278e100585f9519c40d	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 50V, Negative	splash10-000l-4900000000-4b5c001da72732066e47	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-0006-9200000000-da1c26e4fbbf500035ee	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-3900000000-8414bbe165f560962094	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000f-9400000000-65d56d101aeab33c87bd	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kf-9000000000-8e8d3089786e50374c30	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-3900000000-09f6fef5d396e66708ec	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000f-9500000000-c48f64be4d63def93719	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-587072f8cf909dafae1e	View in MoNA
MS	Mass Spectrum (Electron Ionization)	splash10-0079-9800000000-3a33a2ce526649dfab2e	View in MoNA
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, experimental)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 15.09 MHz, DMSO-d6, experimental)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Liver

Pathways

Not Available

Name	SMPDB/Pathwhiz	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Liver	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	PMID: 31873721	details
Liver	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	PMID: 31873721	details