Identification

PhytoHub ID
PHUB001176
Name
α-hydroxyhippuric acid
Systematic Name
2-(benzoylamino)-2-hydroxyacetic acid
Synonyms
  • α-hydroxybenzoylglycine
CAS Number
Not Available
Average Mass
195.174
Monoisotopic Mass
195.053157774
Chemical Formula
C9H9NO4
IUPAC Name
α-hydroxyhippuric acid
InChI Key
GCWCVCCEIQXUQU-UHFFFAOYNA-N
InChI Identifier
InChI=1/C9H9NO4/c11-7(10-8(12)9(13)14)6-4-2-1-3-5-6/h1-5,8,12H,(H,10,11)(H,13,14)
SMILES
OC(NC(=O)C1=CC=CC=C1)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
6.98e+00 g/l
LogS (ALOGPS)
-1.45
LogP (ALOGPS)
0.02
Hydrogen Acceptors
4
Hydrogen Donors
3
Rotatable Bond Count
3
Polar Surface Area
86.63000000000001
Refractivity
47.3161
Polarizability
18.37927412803407
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-2.352955241206125
pKa (strongest acidic)
2.973411864866809
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
Benzoic and hippuric acids

Taxonomy of its Precursor(s)

PrecursorFamilyClassSub-class
Caffeic acid(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsShow Precursor

Spectra

No spectra information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Caffeic acid α-hydroxyhippuric acidraturineNot AvailableNot AvailableNot AvailableC9H9NO4195.053157774 Publications

Inter-Individual Variations Metabolism

No inter-individual variations available

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