Bovine Metabolome Database: Showing metabocard for 4-Hydroxybenzaldehyde (BMDB0011718)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-10-03 18:23:28 UTC

Update Date

2020-04-22 15:46:09 UTC

BMDB ID

BMDB0011718

Secondary Accession Numbers

BMDB11718

Metabolite Identification

Common Name

4-Hydroxybenzaldehyde

Description

4-Hydroxybenzaldehyde, also known as 4-formylphenol, belongs to the class of organic compounds known as hydroxybenzaldehydes. These are organic aromatic compounds containing a benzene ring carrying an aldehyde group and a hydroxyl group. 4-Hydroxybenzaldehyde exists in all living organisms, ranging from bacteria to humans. Based on a literature review a significant number of articles have been published on 4-Hydroxybenzaldehyde.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-Formylphenol	ChEBI
p-Formylphenol	ChEBI
p-Hydroxybenzaldehyde	ChEBI
4-Hydroxy-benzaldehyde	HMDB
4-Hydroxybenzenecarbonal	HMDB
P-Hydroxy-benzaldehyde	HMDB
p-Oxybenzaldehyde	HMDB
Parahydroxybenzaldehyde	HMDB
Usaf m-6	HMDB
Para-hydroxybenzaldehyde	MeSH, HMDB
4-Hydroxybenzaldehyde	PhytoBank

Chemical Formula

C₇H₆O₂

Average Molecular Weight

122.1213

Monoisotopic Molecular Weight

122.036779436

IUPAC Name

4-hydroxybenzaldehyde

Traditional Name

P-hydroxybenzaldehyde

CAS Registry Number

123-08-0

SMILES

OC1=CC=C(C=O)C=C1

InChI Identifier

InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H

InChI Key

RGHHSNMVTDWUBI-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as hydroxybenzaldehydes. These are organic aromatic compounds containing a benzene ring carrying an aldehyde group and a hydroxyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Hydroxybenzaldehydes

Alternative Parents

Substituents

Hydroxybenzaldehyde
Benzoyl
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Organic oxide
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

hydroxybenzaldehyde (CHEBI:17597 )
a small molecule (4-HYDROXYBENZALDEHYDE )

Ontology

Status

Expected but not Quantified

Origin

Endogenous

Biofunction

Not Available

Application

Not Available

Cellular locations

Not Available

Physical Properties

State

Solid

Experimental Properties

Property	Value	Reference
Melting Point	117 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	8.45 mg/mL at 25 °C	Not Available
LogP	1.35	HANSCH,C ET AL. (1995)

Predicted Properties

Property	Value	Source
logP	1.27	ALOGPS
logP	1.38	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	7.32	ChemAxon
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	34.62 m³·mol⁻¹	ChemAxon
Polarizability	11.98 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 - EI-B (Non-derivatized)	splash10-00di-8900000000-4eff34096f6bd4f30d10	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00di-9800000000-c8646d08ef8e23a3d49b	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00di-8900000000-60621d4d9871b2d7587d	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-05i0-1970000000-7ef151eab685361413a6	View in MoNA
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-00b9-1940000000-fa6b812457f26dce7720	View in MoNA
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-00b9-2940000000-0bfc68ade3f25f6ba1f2	View in MoNA
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-00b9-2940000000-b50ed8954cb10b92a30b	View in MoNA
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-00b9-2930000000-671031e52722de3402ec	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00di-8900000000-4eff34096f6bd4f30d10	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00di-9800000000-c8646d08ef8e23a3d49b	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00di-8900000000-60621d4d9871b2d7587d	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-05i0-1970000000-7ef151eab685361413a6	View in MoNA
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-00b9-1940000000-fa6b812457f26dce7720	View in MoNA
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-00b9-2940000000-0bfc68ade3f25f6ba1f2	View in MoNA
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-00b9-2940000000-b50ed8954cb10b92a30b	View in MoNA
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-00b9-2930000000-671031e52722de3402ec	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-6900000000-ea309e8826550692ddeb	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00di-8900000000-781df730e85ee6b33891	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-ITFT , negative	splash10-00di-0900000000-99136b39c7ec11a7bbca	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - , negative	splash10-00di-0900000000-ab4c213ba9a645517aa3	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-0002-9300000000-7a1d8d268b763ce71331	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF 35V, positive	splash10-002g-9000000000-e9050639f16e3b6d7939	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 0V, positive	splash10-00di-0900000000-27effb3a35bdb0d72310	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 1V, positive	splash10-00di-1900000000-731f917249c17a761e0f	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 2V, positive	splash10-00dj-5900000000-c46a92738e14de26b66c	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 2V, positive	splash10-006t-9500000000-7f1f8c64931b0dc6f66f	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 3V, positive	splash10-0002-9100000000-39037b9523c5f3c7ed6c	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 4V, positive	splash10-0002-9000000000-06c809ed4b25327e8b09	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 5V, positive	splash10-002b-9000000000-b93cdaad48fe246028dd	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 6V, positive	splash10-002b-9000000000-16e7fae11656d4e6cd8a	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 7V, positive	splash10-0fba-9000000000-96924ab5b95b0d4fb857	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0900000000-298ab6a83ac989405983	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-1900000000-12ad1640340af91bc8e8	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0036-9000000000-ddc48e682b255bd53c5e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-785058db9c1fbc1b5950	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0900000000-c22365c838c065b99ed8	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0100-9300000000-491fc6287b2479ddc1a6	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0900000000-298ab6a83ac989405983	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-1900000000-12ad1640340af91bc8e8	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0036-9000000000-ddc48e682b255bd53c5e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-785058db9c1fbc1b5950	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0900000000-c22365c838c065b99ed8	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0100-9300000000-491fc6287b2479ddc1a6	View in MoNA
MS	Mass Spectrum (Electron Ionization)	splash10-00di-9500000000-2c1739a8a2bc288e4a5c	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, 25.16 MHz, CDCl₃, 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