Identification

PhytoHub ID
PHUB001069
Name
3-(3'-Hydroxy-4'-methoxyphenyl)hydracrylic acid
Systematic Name
3-hydroxy-3-(3'-hydroxy-4'-methoxyphenyl)propanoic acid
Synonyms
  • 3-(3-hydroxy-4-methoxyphenyl)-3-hydroxypropanoic acid
  • 3-(3-hydroxy-4-methoxyphenyl)-3-hydroxypropionic acid
  • 3-(3-hydroxy-4-methoxyphenyl)hydracrylic acid
  • 3-(3'-hydroxy-4'-methoxyphenyl)-3-hydroxypropanoic acid
  • 3-Hydroxy-3-(3-hydroxy-4-methoxyphenyl)propanoic acid
  • 3-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propionic acid
  • 3-hydroxy-3-(3'-hydroxy-4'-methoxyphenyl)propanoic acid
CAS Number
Not Available
Average Mass
212.201
Monoisotopic Mass
212.068473486
Chemical Formula
C10H12O5
IUPAC Name
3-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propanoic acid
InChI Key
XMIIGOLPHOKFCH-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H12O5/c1-15-9-3-2-6(4-8(9)12)7(11)5-10(13)14/h2-4,7,11-12H,5H2,1H3,(H,13,14)
SMILES
COC1=C(O)C=C(C=C1)C(O)CC(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
3.51e+00 g/l
LogS (ALOGPS)
-1.78
LogP (ALOGPS)
0.95
Hydrogen Acceptors
5
Hydrogen Donors
3
Rotatable Bond Count
4
Polar Surface Area
86.99000000000001
Refractivity
51.772200000000005
Polarizability
20.7289499905161
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.15899834360521
pKa (strongest acidic)
3.740561928358517
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Metabolite

Family
(Poly)phenol metabolites
Class
Phenolic acid metabolites
Sub-class
Phenylpropanoic acids

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
HesperidinPolyphenolsFlavonoidsFlavanonesShow Food Phytochemical
Orange flavanonesPolyphenolsFlavonoidsFlavanonesShow Food Phytochemical

Spectra from Online Resources

No spectra information available

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food PhytochemicalFood SourceFood Source Group
HesperidinGrapefruit juiceBeverages, Non-alcoholic PublicationsShow
HesperidinOrange juiceBeverages, Non-alcoholic PublicationsShow
HesperidinSweet orangeFruit, CitrusShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Hesperidin 3-(3'-Hydroxy-4'-methoxyphenyl)hydracrylic acidhumanurine (major)gut microbiota metaboliteNot AvailableNot AvailableNot AvailableC10H12O5212.068473486 Publications
Orange flavanones 3-(3'-Hydroxy-4'-methoxyphenyl)hydracrylic acidhumanplasma, urinehost-gut microbiota co-metabolite5h-8h20-50 nmol/L5-10%C10H12O5212.068473486 Detailed Intervention Studies Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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