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Vanillylmandelic acid

CAT: 0804-HY-113121-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-113121-01Size:25 mg
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Description
Vanillylmandelic acid is the endproduct of epinephrine and norepinephrine metabolism. Vanillylmandelic acid can be used as an indication of the disorder in neurotransmitter metabolism as well. Vanillylmandelic acid has antioxidant activity towards DPPH radical with an IC50 value of 33 μM[1].
CAS Number
55-10-7
Product Name Alternative
SB-262470A
UNSPSC
12352005
Hazard Statement
H315, H319
Target
Drug Metabolite; Endogenous Metabolite
Type
Natural Products
Related Pathways
Metabolic Enzyme/Protease
Applications
Neuroscience-Neuromodulation
Field of Research
Cardiovascular Disease
Assay Protocol
https://www.medchemexpress.com/vanillylmandelic-acid.html
Purity
99.78
Solubility
DMSO : 250 mg/mL (ultrasonic) |H2O : 100 mg/mL (ultrasonic)
Smiles
O=C(O)C(O)C1=CC=C(O)C(OC)=C1
Molecular Formula
C9H10O5
Molecular Weight
198.17
Precautions
H315, H319
References & Citations
[1]Michalis K Kolentinis, et al.Cardiovascular effects of vanillylmandelic acid in rats. Eur J Pharmacol. 2013 Mar 5;703 (1-3) :46-52.|[2]Dušan Dimić, et al. Experimental and theoretical elucidation of structural and antioxidant properties of vanillylmandelic acid and its carboxylate anion. Spectrochim Acta A Mol Biomol Spectrosc. 2018 Jun 5;198:61-70.
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; Microbial Metabolite

Chemical Information

Vanillylmandelic Acid

Vanillylmandelic acid is an aromatic ether that is the 3-O-methyl ether of 3,4-dihydroxymandelic acid. It has a role as a human metabolite. It is a member of phenols, an aromatic ether and a 2-hydroxy monocarboxylic acid. It is functionally related to a mandelic acid. It is a conjugate acid of a vanillylmandelate.

CAS Number55-10-7
PubChem CID1245
IUPAC Name2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetic acid
Molecular FormulaC9H10O5
Molecular Weight198.17
XLogP-0.2
Topological Polar Surface Area87
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count14
Formal Charge0
Complexity205
SMILES
COC1=C(C=CC(=C1)C(C(=O)O)O)O
InChI
InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)
InChIKey
CGQCWMIAEPEHNQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Vanillylmandelic Acid
CAS: 55-10-7
CID: 1245
Formula: C9H10O5
MW: 198.17
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight198.17
XLogP3-0.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass198.05282342
Monoisotopic Mass198.05282342
Topological Polar Surface Area87 Ų
Heavy Atom Count14
Formal Charge0
Complexity205
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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