4-hydroxybenzaldehyde (CHEBI:17597)

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CHEBI:17597 - 4-hydroxybenzaldehyde

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ChEBI Name	4-hydroxybenzaldehyde

ChEBI ID	CHEBI:17597

Definition	A hydroxybenzaldehyde that is benzaldehyde substituted with a hydroxy group at position C-4.

Stars	This entity has been manually annotated by the ChEBI Team.

Secondary ChEBI IDs	CHEBI:43009, CHEBI:1857, CHEBI:12002, CHEBI:20396

Supplier Information	ChemicalBook:CB6446138, eMolecules:481831, ZINC000000156709

Download	Molfile XML SDF

more structures >>

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15 15 0 0 0 0 999 V2000

1.2659 0.4571 0.0000 C 0 0 0 0 0 0 0 0 0 2 0 0

0.0447 1.1766 0.0000 C 0 0 0 0 0 0 0 0 0 1 0 0

1.2830 -0.9513 0.0000 C 0 0 0 0 0 0 0 0 0 3 0 0

0.0707 -1.6667 -0.0000 C 0 0 0 0 0 0 0 0 0 4 0 0

-1.1619 0.4333 0.0000 C 0 0 0 0 0 0 0 0 0 6 0 0

-1.1525 -0.9712 0.0000 C 0 0 0 0 0 0 0 0 0 5 0 0

0.0619 -2.9204 -0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0

0.0447 2.5634 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0

-0.9712 3.2437 -0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0

0.8978 3.0702 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0

2.1660 0.9464 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0

2.1785 -1.4475 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0

-2.0729 0.8992 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0

-2.0395 -1.4813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0

-0.7080 -3.3491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0

1 2 4 0 0 0 0

2 8 1 0 0 0 0

3 1 4 0 0 0 0

3 4 4 0 0 0 0

7 4 1 0 0 0 0

2 5 4 0 0 0 0

6 4 4 0 0 0 0

5 6 4 0 0 0 0

10 8 1 0 0 0 0

8 9 2 0 0 0 0

1 11 1 0 0 0 0

3 12 1 0 0 0 0

5 13 1 0 0 0 0

6 14 1 0 0 0 0

7 15 1 0 0 0 0

M END): 15 ms

reading 15 atoms

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Wikipedia	License
4‑Hydroxybenzaldehyde (para‑hydroxybenzaldehyde) is an organic compound with the formula C6H4OH(CHO). Along with 2-hydroxybenzaldehyde and 3-hydroxybenzaldehyde, it is one of the three isomers of hydroxybenzaldehyde.
Read full article at Wikipedia

Formula

C7H6O2

Net Charge

Average Mass

122.12134

Monoisotopic Mass

122.03678

InChI

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

InChIKey

RGHHSNMVTDWUBI-UHFFFAOYSA-N

SMILES

[H]C(=O)c1ccc(O)cc1

Metabolite of Species	Details
Mus musculus (NCBI:txid10090)	Source: BioModels - MODEL1507180067 See: PubMed
Pisonia aculeata (NCBI:txid363212)	Found in stem (BTO:0001300). Cold methanolic extract of dried stems and roots See: PubMed
Pisonia aculeata (NCBI:txid363212)	Found in root (BTO:0001188). Cold methanolic extract of dried stems and roots See: PubMed

Roles Classification
Biological Role(s):	mouse metabolite Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus). EC 1.14.17.1 (dopamine beta-monooxygenase) inhibitor An EC 1.14.17.* (oxidoreductase acting on paired donors, with incorporation or reduction of molecular oxygen and with reduced ascorbate as one donor, and incorporation of one atom of oxygen) inhibitor that interferes with the action of dopamine monooxygenase (EC 1.14.17.1). plant metabolite Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.

View more via ChEBI Ontology

ChEBI Ontology
Outgoing	4-hydroxybenzaldehyde (CHEBI:17597) has role EC 1.14.17.1 (dopamine β-monooxygenase) inhibitor (CHEBI:139339) 4-hydroxybenzaldehyde (CHEBI:17597) has role mouse metabolite (CHEBI:75771) 4-hydroxybenzaldehyde (CHEBI:17597) has role plant metabolite (CHEBI:76924) 4-hydroxybenzaldehyde (CHEBI:17597) is a hydroxybenzaldehyde (CHEBI:24673)

IUPAC Name

4-hydroxybenzaldehyde

Synonyms	Sources
4-formylphenol	ChemIDplus
4-Hydroxybenzaldehyde	KEGG COMPOUND
4-hydroxybenzaldehyde	UniProt
p-formylphenol	NIST Chemistry WebBook
p-Hydroxybenzaldehyde	KEGG COMPOUND
P-HYDROXYBENZALDEHYDE	PDBeChem

Manual Xrefs	Databases
4-Hydroxybenzaldehyde	Wikipedia
4-HYDROXYBENZALDEHYDE	MetaCyc
C00002657	KNApSAcK
C00633	KEGG COMPOUND
c0285	UM-BBD
DB03560	DrugBank
HBA	PDBeChem
HMDB0011718	HMDB
View more database links

Registry Numbers	Types	Sources
123-08-0	CAS Registry Number	NIST Chemistry WebBook
123-08-0	CAS Registry Number	ChemIDplus
471352	Reaxys Registry Number	Reaxys
82654	Gmelin Registry Number	Gmelin

Citations

Roux A, Xu Y, Heilier JF, Olivier MF, Ezan E, Tabet JC, Junot C (2012)
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.
Analytical chemistry 84, 6429-6437 [PubMed:22770225]
[show Abstract]

Wu MC, Peng CF, Chen IS, Tsai IL (2011)
Antitubercular chromones and flavonoids from Pisonia aculeata.
Journal of natural products 74, 976-982 [PubMed:21542597]
[show Abstract]

Sirimanne SR, Herman HH, May SW (1987)
Interaction of dopamine beta-mono-oxygenase with substituted imidazoles and pyrazoles. Catalysis and inhibition.
The Biochemical journal 242, 227-233 [PubMed:3593236]
[show Abstract]

Last Modified

20 December 2017

CHEBI:17597 - 4-hydroxybenzaldehyde

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