metabolite

Showing entry for 3-Hydroxyhippuric acid

Identification

PhytoHub ID
PHUB001161
Name
3-Hydroxyhippuric acid
Synonyms
  • 3'-Hydroxyhippuric acid
  • N-(3-hydroxybenzoyl)glycine
CAS Number
1637-75-8
Average Mass
195.1721
Monoisotopic Mass
195.053157781
Chemical Formula
C9H9NO4
IUPAC Name
3-hydroxyhippuric acid
InChI Key
XDOFWFNMYJRHEW-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C9H9NO4/c11-7-3-1-2-6(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=CC(O)=C1
Structure
MOLSDFPDBSMILESInChI

Calculated Properties

Solubility (ALOGPS)
2.91e+00 g/l
LogS (ALOGPS)
-1.83
LogP (ALOGPS)
0.52
Hydrogen Acceptors
4
Hydrogen Donors
3
Rotatable Bond Count
3
Polar Surface Area
86.63
Refractivity
48.09860000000001
Polarizability
18.512117298476493
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-1.4147203141199358
pKa (strongest acidic)
3.2466748656262534
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Precursor Taxonomy

PrecursorFamilyClassSub-class
Caffeic acidPolyphenolsPhenolic acidsHydroxycinnamic acidsShow Precursor
5-O-Caffeoylquinic acidPolyphenolsPhenolic acidsHydroxycinnamic acidsShow Precursor
Coumaric acid (m-)PolyphenolsPhenolic acidsHydroxycinnamic acidsShow Precursor
(-)-EpicatechinPolyphenolsFlavonoidsFlavanolsShow Precursor
Orange flavanonesPolyphenolsFlavonoidsFlavanonesShow Precursor
RutinPolyphenolsFlavonoidsFlavonolsShow Precursor
QuercetinPolyphenolsFlavonoidsFlavonolsShow Precursor

Spectra

No spectra information available

Food Sources

PrecursorFood SourceFood Source Group
(-)-EpicatechinAlmondNuts PublicationsShow
Caffeic acidAmerican cranberryFruit, Berries PublicationsShow
QuercetinAmerican cranberryFruit, Berries PublicationsShow
Caffeic acidAppleFruit, Pomes PublicationsShow
5-O-Caffeoylquinic acidAppleFruit, Pomes PublicationsShow
(-)-EpicatechinAppleFruit, Pomes PublicationsShow
QuercetinAppleFruit, Pomes PublicationsShow
5-O-Caffeoylquinic acidApple ciderBeverages, Alcoholic PublicationsShow
(-)-EpicatechinApple ciderBeverages, Alcoholic PublicationsShow
Caffeic acidApple juiceBeverages, Non-alcoholic PublicationsShow
5-O-Caffeoylquinic acidApple juiceBeverages, Non-alcoholic PublicationsShow
(-)-EpicatechinApple juiceBeverages, Non-alcoholic PublicationsShow
RutinApple juiceBeverages, Non-alcoholic PublicationsShow
QuercetinApple juiceBeverages, Non-alcoholic PublicationsShow
5-O-Caffeoylquinic acidApricotFruit, Drupes PublicationsShow
(-)-EpicatechinApricotFruit, Drupes PublicationsShow
RutinApricotFruit, Drupes PublicationsShow
RutinAsparagusVegetables, Other vegetables PublicationsShow
(-)-EpicatechinBlack teaTeas and herbal teas PublicationsShow
RutinBlack teaTeas and herbal teas PublicationsShow
QuercetinBlack teaTeas and herbal teas PublicationsShow
Caffeic acidBlackberryFruit, Berries PublicationsShow
5-O-Caffeoylquinic acidBlackberryFruit, Berries PublicationsShow
Coumaric acid (m-)BlackberryFruit, Berries PublicationsShow
(-)-EpicatechinBlackberryFruit, Berries PublicationsShow
RutinBlackberryFruit, Berries PublicationsShow
QuercetinBlackberryFruit, Berries PublicationsShow
5-O-Caffeoylquinic acidBlackcurrantFruit, Berries PublicationsShow
Caffeic acidBlueberryFruit, Berries PublicationsShow
5-O-Caffeoylquinic acidBlueberryFruit, Berries PublicationsShow
Coumaric acid (m-)BlueberryFruit, Berries PublicationsShow
(-)-EpicatechinBroad beanPulses and beans PublicationsShow
Caffeic acidBroccoliVegetables, Cabbages PublicationsShow
5-O-Caffeoylquinic acidBroccoliVegetables, Cabbages PublicationsShow
Coumaric acid (m-)BroccoliVegetables, CabbagesShow
QuercetinBroccoliVegetables, Cabbages PublicationsShow
Caffeic acidCarrotVegetables, Root vegetables PublicationsShow
5-O-Caffeoylquinic acidCarrotVegetables, Root vegetables PublicationsShow
5-O-Caffeoylquinic acidCherry tomatoVegetables, Fruit vegetables PublicationsShow
RutinCherry tomatoVegetables, Fruit vegetables PublicationsShow
QuercetinCherry tomatoVegetables, Fruit vegetables PublicationsShow
(-)-EpicatechinChocolateCocoa and cocoa products PublicationsShow
Caffeic acidCiderBeverages, Alcoholic PublicationsShow
5-O-Caffeoylquinic acidCiderBeverages, Alcoholic PublicationsShow
Coumaric acid (m-)CiderBeverages, AlcoholicShow
(-)-EpicatechinCocoaCocoa and cocoa productsShow
(-)-EpicatechinCocoa beanCocoa and cocoa products PublicationsShow
(-)-EpicatechinCocoa powderCocoa and cocoa products PublicationsShow
Caffeic acidCoffeeCoffee and coffee products PublicationsShow
5-O-Caffeoylquinic acidCoffeeCoffee and coffee products PublicationsShow
Coumaric acid (m-)CoffeeCoffee and coffee productsShow
(-)-EpicatechinCommon chokecherryFruit, Drupes PublicationsShow
(-)-EpicatechinCommon walnutNuts PublicationsShow
Caffeic acidCommon wheatCereals and cereal products PublicationsShow
Caffeic acidEggplantVegetables, Fruit vegetables PublicationsShow
5-O-Caffeoylquinic acidEggplantVegetables, Fruit vegetables PublicationsShow
Caffeic acidEuropean cranberryFruit, Berries PublicationsShow
5-O-Caffeoylquinic acidEuropean cranberryFruit, Berries PublicationsShow
(-)-EpicatechinEuropean cranberryFruit, Berries PublicationsShow
QuercetinEuropean cranberryFruit, Berries PublicationsShow
Caffeic acidEuropean plumFruit, Drupes PublicationsShow
5-O-Caffeoylquinic acidEuropean plumFruit, Drupes PublicationsShow
(-)-EpicatechinEuropean plumFruit, Drupes PublicationsShow
5-O-Caffeoylquinic acidGlobe artichokeVegetables, Other vegetables PublicationsShow
(-)-EpicatechinGrapeFruit, Berries PublicationsShow
Coumaric acid (m-)GrapesFruit, BerriesShow
5-O-Caffeoylquinic acidGreen teaTeas and herbal teas PublicationsShow
(-)-EpicatechinGreen teaTeas and herbal teasShow
RutinGreen teaTeas and herbal teas PublicationsShow
QuercetinGreen teaTeas and herbal teas PublicationsShow
5-O-Caffeoylquinic acidLettuceVegetables, Leaf vegetables PublicationsShow
Coumaric acid (m-)LettuceVegetables, Leaf vegetablesShow
QuercetinLettuceVegetables, Leaf vegetables PublicationsShow
Caffeic acidMateBeverages, Non-alcoholic PublicationsShow
5-O-Caffeoylquinic acidMateBeverages, Non-alcoholic PublicationsShow
Caffeic acidOlive, blackFruit, Drupes PublicationsShow
5-O-Caffeoylquinic acidOlive, blackFruit, Drupes PublicationsShow
Coumaric acid (m-)Olive, blackFruit, Drupes PublicationsShow
RutinOlive, blackFruit, Drupes PublicationsShow
Caffeic acidOlive, greenFruit, Drupes PublicationsShow
Coumaric acid (m-)Olive, greenFruit, Drupes PublicationsShow
QuercetinOnionVegetables, Onion-family PublicationsShow
QuercetinOrange juiceBeverages, Non-alcoholic PublicationsShow
QuercetinParsnipVegetables, Root vegetables PublicationsShow
5-O-Caffeoylquinic acidPeachFruit, Drupes PublicationsShow
(-)-EpicatechinPeachFruit, Drupes PublicationsShow
Caffeic acidPearFruit, Pomes PublicationsShow
5-O-Caffeoylquinic acidPearFruit, Pomes PublicationsShow
(-)-EpicatechinPearFruit, Pomes PublicationsShow
(-)-EpicatechinPomegranateFruit, Tropical fruits PublicationsShow
5-O-Caffeoylquinic acidPotatoVegetables, Tubers PublicationsShow
5-O-Caffeoylquinic acidRoasted coffeeCoffee and coffee products PublicationsShow
Coumaric acid (m-)SpinachVegetables, Leaf vegetablesShow
Caffeic acidStrawberryFruit, Berries PublicationsShow
5-O-Caffeoylquinic acidStrawberryFruit, Berries PublicationsShow
(-)-EpicatechinStrawberryFruit, Berries PublicationsShow
Caffeic acidSweet cherryFruit, Drupes PublicationsShow
5-O-Caffeoylquinic acidSweet cherryFruit, Drupes PublicationsShow
(-)-EpicatechinSweet cherryFruit, Drupes PublicationsShow
RutinSweet cherryFruit, Drupes PublicationsShow
(-)-EpicatechinTeaTeas and herbal teas PublicationsShow
Caffeic acidTomatoVegetables, Fruit vegetables PublicationsShow
5-O-Caffeoylquinic acidTomatoVegetables, Fruit vegetables PublicationsShow
QuercetinTomatoVegetables, Fruit vegetables PublicationsShow
Caffeic acidWhite wine grapeFruit, Berries PublicationsShow

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Caffeic acid 3-Hydroxyhippuric acidraturineC9H9NO4195.053157781 Publications
5-O-Caffeoylquinic acid 3-Hydroxyhippuric acidraturineC9H9NO4195.053157781 Publications
Coumaric acid (m-) 3-Hydroxyhippuric acidraturineC9H9NO4195.053157781 Publications
(-)-Epicatechin 3-Hydroxyhippuric acidhumanurineC9H9NO4195.053157781 Publications
Orange flavanones 3-Hydroxyhippuric acidhumanurine (minor)C9H9NO4195.053157781 Publications
Rutin 3-Hydroxyhippuric acidhumanurineC9H9NO4195.053157781 Publications
Quercetin 3-Hydroxyhippuric acidhumanurineC9H9NO4195.053157781 Publications
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