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Record Information
Version2.0
Created at2022-09-06 22:58:19 UTC
Updated at2022-09-06 22:58:19 UTC
NP-MRD IDNP0239382
Secondary Accession NumbersNone
Natural Product Identification
Common Name(2s)-3-(4-hydroxyphenyl)-2-methoxypropanoic acid
Description(S) -2-methoxy-3- (4-hydroxyphenyl) propionic acid belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid. (2s)-3-(4-hydroxyphenyl)-2-methoxypropanoic acid is found in Anemone cernua. Based on a literature review very few articles have been published on (S) -2-methoxy-3- (4-hydroxyphenyl) propionic acid.
Structure
Thumb
Synonyms
ValueSource
(S) -2-Methoxy-3- (4-hydroxyphenyl) propionateGenerator
Chemical FormulaC10H12O4
Average Mass196.2020 Da
Monoisotopic Mass196.07356 Da
IUPAC Name(2S)-3-(4-hydroxyphenyl)-2-methoxypropanoic acid
Traditional Name(2S)-3-(4-hydroxyphenyl)-2-methoxypropanoic acid
CAS Registry NumberNot Available
SMILES
CO[C@@H](CC1=CC=C(O)C=C1)C(O)=O
InChI Identifier
InChI=1S/C10H12O4/c1-14-9(10(12)13)6-7-2-4-8(11)5-3-7/h2-5,9,11H,6H2,1H3,(H,12,13)/t9-/m0/s1
InChI KeyFJUACDARCVZYOJ-VIFPVBQESA-N
Experimental Spectra
Not Available
Predicted Spectra
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Anemone cernuaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassPhenylpropanoic acids
Sub ClassNot Available
Direct ParentPhenylpropanoic acids
Alternative Parents
Substituents
  • 3-phenylpropanoic-acid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Carboxylic acid derivative
  • Carboxylic acid
  • Dialkyl ether
  • Monocarboxylic acid or derivatives
  • Ether
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.52ChemAxon
pKa (Strongest Acidic)3.69ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity50.19 m³·mol⁻¹ChemAxon
Polarizability19.62 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID9739410
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11564639
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]