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	ZINC000003831332

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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15 atoms created

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Wikipedia	License
Phytomenadione, also known as vitamin K1, phylloquinone, or phytonadione, is a vitamin found in food and used as a dietary supplement. It is on the World Health Organization's List of Essential Medicines. It is used to treat certain bleeding disorders, including warfarin overdose, vitamin K deficiency, and obstructive jaundice. Use is typically recommended by mouth, intramuscular injection or injection under the skin. When given by injection benefits are seen within two hours. It is also recommended for preventing and treating vitamin K deficiency bleeding in infants. Many countries in the world choose intramuscular injections in newborn to keep them safe from vitamin K deficiency bleeding. It is considered a safe treatment and saves many children from death and severe neurologic deficit every year. Side effects when given by injection may include pain at the site of injection. Severe allergic reactions may occur when it is injected into a vein or muscle, but this has mainly happened when large doses of a certain type of supplement containing castor oil were given intravenously. Use during pregnancy is considered safe, use is also likely okay during breastfeeding. It works by supplying a required component for making a number of blood clotting factors. Food sources include green vegetables, vegetable oil, and some fruit. Phytomenadione was first isolated in 1939. In 1943 Edward Doisy and Henrik Dam were given a Nobel Prize for its discovery.
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	Types	Sources
21542597	PubMed citation	Europe PMC
22770225	PubMed citation	Europe PMC
3593236	PubMed citation	Europe PMC

Last Modified

20 December 2017

CHEBI:17597 - 4-hydroxybenzaldehyde

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