metabolite

Showing entry for 4-Hydroxybenzoic acid -3-sulfate

Identification

PhytoHub ID
PHUB001752
Name
4-Hydroxybenzoic acid -3-sulfate
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
233.17
Monoisotopic Mass
232.976147255
Chemical Formula
C7H5O7S
IUPAC Name
5-carboxy-2-hydroxyphenyl sulfate
InChI Key
GSFKEOSQCKWCLH-UHFFFAOYSA-M
InChI Identifier
InChI=1S/C7H6O7S/c8-5-2-1-4(7(9)10)3-6(5)14-15(11,12)13/h1-3,8H,(H,9,10)(H,11,12,13)/p-1
SMILES
OC(=O)C1=CC=C(O)C(OS([O-])(=O)=O)=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.04e+01 g/l
LogS (ALOGPS)
-1.38
LogP (ALOGPS)
0.50
Hydrogen Acceptors
6
Hydrogen Donors
2
Rotatable Bond Count
3
Polar Surface Area
123.96000000000001
Refractivity
46.146100000000004
Polarizability
18.741498759510613
Formal Charge
-1
Physiological Charge
-2
pKa (strongest basic)
-4.517435120762647
pKa (strongest acidic)
-2.6957594299758703
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
(-)-EpicatechinPolyphenolsFlavonoidsFlavanolsShow Precursor
Caffeic acidPolyphenolsPhenolic acidsHydroxycinnamic acidsShow Precursor

Spectra

No spectra information available

Food Sources

PrecursorFood SourceFood Source Group
(-)-EpicatechinAlmondNuts PublicationsShow
Caffeic acidAmerican cranberryFruit, Berries PublicationsShow
(-)-EpicatechinAppleFruit, Pomes PublicationsShow
Caffeic acidAppleFruit, Pomes PublicationsShow
(-)-EpicatechinApple ciderBeverages, Alcoholic PublicationsShow
(-)-EpicatechinApple juiceBeverages, Non-alcoholic PublicationsShow
Caffeic acidApple juiceBeverages, Non-alcoholic PublicationsShow
(-)-EpicatechinApricotFruit, Drupes PublicationsShow
(-)-EpicatechinBlack teaTeas and herbal teas PublicationsShow
(-)-EpicatechinBlackberryFruit, Berries PublicationsShow
Caffeic acidBlackberryFruit, Berries PublicationsShow
Caffeic acidBlueberryFruit, Berries PublicationsShow
(-)-EpicatechinBroad beanPulses and beans PublicationsShow
Caffeic acidBroccoliVegetables, Cabbages PublicationsShow
Caffeic acidCarrotVegetables, Root vegetables PublicationsShow
(-)-EpicatechinChocolateCocoa and cocoa products PublicationsShow
Caffeic acidCiderBeverages, Alcoholic PublicationsShow
(-)-EpicatechinCocoaCocoa and cocoa productsShow
(-)-EpicatechinCocoa beanCocoa and cocoa products PublicationsShow
(-)-EpicatechinCocoa powderCocoa and cocoa products PublicationsShow
Caffeic acidCoffeeCoffee and coffee products PublicationsShow
(-)-EpicatechinCommon chokecherryFruit, Drupes PublicationsShow
(-)-EpicatechinCommon walnutNuts PublicationsShow
Caffeic acidCommon wheatCereals and cereal products PublicationsShow
Caffeic acidEggplantVegetables, Fruit vegetables PublicationsShow
(-)-EpicatechinEuropean cranberryFruit, Berries PublicationsShow
Caffeic acidEuropean cranberryFruit, Berries PublicationsShow
(-)-EpicatechinEuropean plumFruit, Drupes PublicationsShow
Caffeic acidEuropean plumFruit, Drupes PublicationsShow
(-)-EpicatechinGrapeFruit, Berries PublicationsShow
(-)-EpicatechinGreen teaTeas and herbal teasShow
Caffeic acidMateBeverages, Non-alcoholic PublicationsShow
Caffeic acidOlive, blackFruit, Drupes PublicationsShow
Caffeic acidOlive, greenFruit, Drupes PublicationsShow
(-)-EpicatechinPeachFruit, Drupes PublicationsShow
(-)-EpicatechinPearFruit, Pomes PublicationsShow
Caffeic acidPearFruit, Pomes PublicationsShow
(-)-EpicatechinPomegranateFruit, Tropical fruits PublicationsShow
(-)-EpicatechinStrawberryFruit, Berries PublicationsShow
Caffeic acidStrawberryFruit, Berries PublicationsShow
(-)-EpicatechinSweet cherryFruit, Drupes PublicationsShow
Caffeic acidSweet cherryFruit, Drupes PublicationsShow
(-)-EpicatechinTeaTeas and herbal teas PublicationsShow
Caffeic acidTomatoVegetables, Fruit vegetables PublicationsShow
Caffeic acidWhite wine grapeFruit, Berries PublicationsShow

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
(-)-Epicatechin 4-Hydroxybenzoic acid -3-sulfateraturinegut microbiota metaboliteNot AvailableNot AvailableC7H5O7S232.976147255 Publications
Caffeic acid 4-Hydroxybenzoic acid -3-sulfatehumanNot Availablehost metabolismNot AvailableNot AvailableC7H5O7S232.976147255 Publications

Inter-Individual Variations Metabolism

No inter-individual variations available

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