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3,4-Dihydroxymandelic acid

CAT: 0804-HY-113474-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-113474-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
3,4-Dihydroxymandelic acid is a metabolite of norepinephrine.
CAS Number
775-01-9
Product Name Alternative
TV1901, DGAT-1 Inhibitor 4a
UNSPSC
12352005
Hazard Statement
H302, H312, H332
Target
Drug Metabolite; Endogenous Metabolite
Type
Natural Products
Related Pathways
Metabolic Enzyme/Protease
Applications
Metabolism-sugar/lipid metabolism
Field of Research
Metabolic Disease
Assay Protocol
https://www.medchemexpress.com/3,4-Dihydroxymandelic_acid.html
Purity
98.0
Solubility
DMSO : 83.33 mg/mL (ultrasonic) |H2O : 100 mg/mL (ultrasonic)
Smiles
O=C(O)C(O)C1=CC=C(O)C(O)=C1
Molecular Formula
C8H8O5
Molecular Weight
184.15
Precautions
H302, H312, H332
References & Citations
[1]Sule N, et al. The Norepinephrine Metabolite 3,4-Dihydroxymandelic Acid Is Produced by the Commensal Microbiota and Promotes Chemotaxis and Virulence Gene Expression in Enterohemorrhagic Escherichia coli. Infect Immun. 2017 Sep 20;85 (10) .
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Natural Products
Clinical Information
No Development Reported
Isoform
Human Endogenous Metabolite

Chemical Information

(+-)-3,4-Dihydroxymandelic acid

3,4-dihydroxymandelic acid is a catechol that is the 3,4-dihydroxy derivative of mandelic acid; a metabolite of L-dopa. It has a role as an antioxidant, a drug metabolite, a mouse metabolite and a human metabolite. It is a member of catechols and a 2-hydroxy monocarboxylic acid. It is functionally related to a mandelic acid. It is a conjugate acid of a 3,4-dihydroxymandelate.

CAS Number775-01-9
PubChem CID85782
IUPAC Name2-(3,4-dihydroxyphenyl)-2-hydroxyacetic acid
Molecular FormulaC8H8O5
Molecular Weight184.15
XLogP-0.6
Topological Polar Surface Area98
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count13
Formal Charge0
Complexity193
SMILES
C1=CC(=C(C=C1C(C(=O)O)O)O)O
InChI
InChI=1S/C8H8O5/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3,7,9-11H,(H,12,13)
InChIKey
RGHMISIYKIHAJW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of (+-)-3,4-Dihydroxymandelic acid
CAS: 775-01-9
CID: 85782
Formula: C8H8O5
MW: 184.15
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight184.15
XLogP3-0.6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass184.03717335
Monoisotopic Mass184.03717335
Topological Polar Surface Area98 Ų
Heavy Atom Count13
Formal Charge0
Complexity193
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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