Identification

PhytoHub ID
PHUB001334
Name
4-Hydroxyhippuric acid
Synonyms
  • 4-Hydroxyhippurate
  • 4'-Hydroxyhippuric acid
  • N-(4-hydroxybenzoyl)glycine
CAS Number
2482-25-9
Average Mass
195.1721
Monoisotopic Mass
195.053157781
Chemical Formula
C9H9NO4
IUPAC Name
[(4-hydroxyphenyl)formamido]acetic acid
InChI Key
ZMHLUFWWWPBTIU-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C9H9NO4/c11-7-3-1-6(2-4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
SMILES
OC(=O)CNC(=O)C1=CC=C(O)C=C1
Structure

Calculated Properties

Solubility (ALOGPS)
2.63e+00 g/l
LogS (ALOGPS)
-1.87
LogP (ALOGPS)
0.44
Hydrogen Acceptors
4
Hydrogen Donors
3
Rotatable Bond Count
3
Polar Surface Area
86.63
Refractivity
48.0986
Polarizability
18.53979799386775
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-1.3873439155223197
pKa (strongest acidic)
3.238561570133132
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Precursor Taxonomy

PrecursorFamilyClassSub-class
Orange flavanonesPolyphenolsFlavonoidsFlavanonesShow Precursor
HesperetinPolyphenolsFlavonoidsFlavanonesShow Precursor
RutinPolyphenolsFlavonoidsFlavonolsShow Precursor
QuercetinPolyphenolsFlavonoidsFlavonolsShow Precursor

Spectra

No spectra information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Orange flavanones 4-Hydroxyhippuric acidhumanurineC9H9NO4195.053157781 Publications
Hesperetin 4-Hydroxyhippuric acidhumanplasma, urineC9H9NO4195.053157781 Publications
Rutin 4-Hydroxyhippuric acidhumanurineC9H9NO4195.053157781 Publications
Quercetin 4-Hydroxyhippuric acidhumanurineC9H9NO4195.053157781 Publications
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