(3,4-dihydroxyphenyl)acetic acid (CHEBI:41941)

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CHEBI:41941 - (3,4-dihydroxyphenyl)acetic acid

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ChEBI Name	(3,4-dihydroxyphenyl)acetic acid

ChEBI ID	CHEBI:41941

Definition	A dihydroxyphenylacetic acid having the two hydroxy substituents located at the 3- and 4-positions. It is a metabolite of dopamine.

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

Secondary ChEBI IDs	CHEBI:1386, CHEBI:41936

Supplier Information	ChemicalBook:CB0406220, ChemicalBook:CB1323708, eMolecules:533977, eMolecules:27677487, eMolecules:474936, Selleckchem:adenine, ZINC000000000882

Download	Molfile XML SDF

more structures >>

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0.8904 -0.2008 0.5427 C 0 0 0 0 0 0 0 0 0 0 0 0

1.7147 0.6284 -0.2428 C 0 0 0 0 0 0 0 0 0 0 0 0

-0.5164 -0.0626 0.5227 C 0 0 0 0 0 0 0 0 0 0 0 0

-1.0860 0.9302 -0.3065 C 0 0 0 0 0 0 0 0 0 0 0 0

-0.2711 1.7656 -1.0901 C 0 0 0 0 0 0 0 0 0 0 0 0

1.1299 1.6187 -1.0605 C 0 0 0 0 0 0 0 0 0 0 0 0

-1.7146 -2.1536 0.5551 C 0 0 0 0 0 0 0 0 0 0 0 0

-2.8753 -2.4285 0.2909 O 0 0 0 0 0 0 0 0 0 0 0 0

-0.8520 -2.9187 0.1352 O 0 0 0 0 0 0 0 0 0 0 0 0

-1.3742 -0.9731 1.3215 C 0 0 0 0 0 0 0 0 0 0 0 0

1.8392 2.3759 -1.7692 O 0 0 0 0 0 0 0 0 0 0 0 0

2.9609 0.4643 -0.2022 O 0 0 0 0 0 0 0 0 0 0 0 0

1.3235 -0.9216 1.1280 H 0 0 0 0 0 0 0 0 0 0 0 0

-2.1011 1.0503 -0.3534 H 0 0 0 0 0 0 0 0 0 0 0 0

-0.7074 2.4767 -1.6826 H 0 0 0 0 0 0 0 0 0 0 0 0

0.0015 -2.7532 0.2793 H 0 0 0 0 0 0 0 0 0 0 0 0

-2.2716 -0.4446 1.6580 H 0 0 0 0 0 0 0 0 0 0 0 0

-0.8673 -1.2841 2.2392 H 0 0 0 0 0 0 0 0 0 0 0 0

1.4649 2.9925 -2.2746 H 0 0 0 0 0 0 0 0 0 0 0 0

3.3122 -0.1619 0.3093 H 0 0 0 0 0 0 0 0 0 0 0 0

2 1 4 0 0 0 0

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1 3 4 0 0 0 0

3 10 1 0 0 0 0

4 3 4 0 0 0 0

5 4 4 0 0 0 0

6 2 4 0 0 0 0

6 5 4 0 0 0 0

11 6 1 0 0 0 0

8 7 2 0 0 0 0

9 7 1 0 0 0 0

10 7 1 0 0 0 0

1 13 1 0 0 0 0

4 14 1 0 0 0 0

5 15 1 0 0 0 0

9 16 1 0 0 0 0

10 17 1 0 0 0 0

10 18 1 0 0 0 0

11 19 1 0 0 0 0

12 20 1 0 0 0 0

M END): 16 ms

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Wikipedia	License
Cannabidiol (CBD) is a phytocannabinoid, one of 113 identified cannabinoids in Cannabis, along with tetrahydrocannabinol (THC), and accounts for up to 40% of the plant's extract. Medically, it is an anticonvulsant used to treat multiple forms of epilepsy. It was discovered in 1940 and, as of 2024 clinical research on CBD included studies related to the treatment of anxiety, addiction, psychosis, movement disorders, and pain, but there is insufficient high-quality evidence that CBD is effective for these conditions. CBD is sold as an herbal dietary supplement and promoted with yet unproven claims of particular therapeutic effects. Cannabidiol can be taken internally in multiple ways, including by inhaling cannabis smoke or vapor, swallowing it by mouth, and through use of an aerosol spray into the cheek. It may be supplied as CBD oil containing only CBD as the active ingredient (excluding THC or terpenes), CBD-dominant hemp extract oil, capsules, dried cannabis, or prescription liquid solution. CBD does not have the same psychoactivity as THC, and can modulate the psychoactive effects of THC on the body if both are present. Conversion of CBD to THC can occur when CBD is heated to temperatures between 250–300 °C, potentially leading to its partial transformation into THC. In the United States, the cannabidiol drug Epidiolex was approved by the Food and Drug Administration (FDA) in 2018 for the treatment of two seizure disorders. While the 2018 United States Farm Bill removed hemp and hemp extracts (including CBD) from the Controlled Substances Act, the marketing and sale of CBD formulations for medical use or as an ingredient in dietary supplements or manufactured foods remains illegal under FDA regulation, as of 2024.
Read full article at Wikipedia

Formula

C8H8O4

Net Charge

Average Mass

168.14672

Monoisotopic Mass

168.04226

InChI

InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)

InChIKey

CFFZDZCDUFSOFZ-UHFFFAOYSA-N

SMILES

OC(=O)Cc1ccc(O)c(O)c1

Roles Classification
Chemical Role(s):	Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Bronsted base). (via oxoacid )

Biological Role(s):	human metabolite Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).

View more via ChEBI Ontology

ChEBI Ontology
Outgoing	(3,4-dihydroxyphenyl)acetic acid (CHEBI:41941) has functional parent phenylacetic acid (CHEBI:30745) (3,4-dihydroxyphenyl)acetic acid (CHEBI:41941) has role human metabolite (CHEBI:77746) (3,4-dihydroxyphenyl)acetic acid (CHEBI:41941) is a catechols (CHEBI:33566) (3,4-dihydroxyphenyl)acetic acid (CHEBI:41941) is a dihydroxyphenylacetic acid (CHEBI:61409) (3,4-dihydroxyphenyl)acetic acid (CHEBI:41941) is conjugate acid of (3,4-dihydroxyphenyl)acetate (CHEBI:17612)

Incoming	homovanillic acid (CHEBI:545959) has functional parent (3,4-dihydroxyphenyl)acetic acid (CHEBI:41941) isohomovanillic acid (CHEBI:70818) has functional parent (3,4-dihydroxyphenyl)acetic acid (CHEBI:41941) (3,4-dihydroxyphenyl)acetate (CHEBI:17612) is conjugate base of (3,4-dihydroxyphenyl)acetic acid (CHEBI:41941)

IUPAC Name

(3,4-dihydroxyphenyl)acetic acid

Synonyms	Sources
2-(3,4-DIHYDROXYPHENYL)ACETIC ACID	PDBeChem
3,4-Dihydroxyphenyl acetic acid	KEGG COMPOUND
3,4-Dihydroxyphenylacetic acid	KEGG COMPOUND
dopacetic acid	NIST Chemistry WebBook
homoprotocatechuic acid	NIST Chemistry WebBook

Manual Xrefs	Databases
C01161	KEGG COMPOUND
DB01702	DrugBank
DHY	PDBeChem
DOPAC	Wikipedia
HMDB0001336	HMDB
View more database links

Registry Numbers	Types	Sources
102-32-9	CAS Registry Number	NIST Chemistry WebBook
102-32-9	CAS Registry Number	ChemIDplus
2211017	Beilstein Registry Number	Beilstein
2211017	Reaxys Registry Number	Reaxys
874810	Gmelin Registry Number	Gmelin

Citations	Types	Sources
11251641	PubMed citation	Europe PMC
11681538	PubMed citation	Europe PMC
11868042	PubMed citation	Europe PMC
15212971	PubMed citation	Europe PMC
15862791	PubMed citation	Europe PMC
18706927	PubMed citation	Europe PMC
19191673	PubMed citation	Europe PMC
22770225	PubMed citation	Europe PMC
4420192	PubMed citation	Europe PMC

Last Modified

09 December 2024

CHEBI:41941 - (3,4-dihydroxyphenyl)acetic acid

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