methyl-3,4,5-trihydroxybenzoate

methyl-3,4,5-trihydroxybenzoate
Compound Structure:
Synonyms: Methyl 3,4,5-trihydroxybenzoate; METHYL GALLATE; Gallic acid methyl ester; Methylgallate; Benzoic acid, 3,4,5-trihydroxy-, methyl ester; Gallic acid, methyl ester; Gallicin; Methyl galloate; 3,4,5-Trihydroxy-benzoic acid methyl ester
Compound ID: NMPC-1263
PubChem ID:

7428
Molecular Formula: C8H8O5
Canonical SMILES: COC(=O)C1=CC(=C(C(=C1)O)O)O
InChIKey: FBSFWRHWHYMIOG-UHFFFAOYSA-N
About the compound:

Methyl 3,4,5-trihydroxybenzoate is a gallate ester obtained by the formal condensation of gallic acid with methanol. It exhibits anti-oxidant, anti-tumor, anti-microbial and anti-inflammatory properties. It has a role as a plant metabolite, an anti-inflammatory agent and an antioxidant.

GHS Hazard Statements

• H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

• H315 (97.87%): Causes skin irritation [Warning Skin corrosion/irritation]

• H317 (82.98%): May cause an allergic skin reaction [Warning Sensitization, Skin]

• H319 (97.87%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

• H335 (93.62%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Properties:

Chemical and Physical Properties

Property Name

Property Value

Molecular Weight

184.15 g/mol

XLogP3

0.9

Hydrogen Bond Donor Count

3

Hydrogen Bond Acceptor Count

5

Rotatable Bond Count

2

Exact Mass

184.03717335 g/mol

Monoisotopic Mass

184.03717335 g/mol

Topological Polar Surface Area

87Ų

Heavy Atom Count

13

Formal Charge

0

Complexity

181

Isotope Atom Count

0

Defined Atom Stereocenter Count

0

Undefined Atom Stereocenter Count

0

Defined Bond Stereocenter Count

0

Undefined Bond Stereocenter Count

0

Covalently-Bonded Unit Count

1

Compound Is Canonicalized

Yes

Physical Description

Solid; Beige powder;

Vapor Pressure

0.00000178 [mmHg]

Source: PubChem
Source Species: Deinbollia pinnata
Nymphaea lotus
Terminalia ivorensis
Pentaclethra macrophylla
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