Identification

PhytoHub ID
PHUB001753
Name
3-(4'-Hydroxyphenyl)propionic acid-3'-sulfate
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
261.22
Monoisotopic Mass
261.007447384
Chemical Formula
C9H9O7S
IUPAC Name
5-(2-carboxyethyl)-2-hydroxyphenyl sulfate
InChI Key
MIMULQQHBAZGER-UHFFFAOYSA-M
InChI Identifier
InChI=1S/C9H10O7S/c10-7-3-1-6(2-4-9(11)12)5-8(7)16-17(13,14)15/h1,3,5,10H,2,4H2,(H,11,12)(H,13,14,15)/p-1
SMILES
OC(=O)CCC1=CC=C(O)C(OS([O-])(=O)=O)=C1
Structure

Calculated Properties

Solubility (ALOGPS)
3.21e+00 g/l
LogS (ALOGPS)
-1.94
LogP (ALOGPS)
0.70
Hydrogen Acceptors
6
Hydrogen Donors
2
Rotatable Bond Count
5
Polar Surface Area
123.96
Refractivity
54.798500000000004
Polarizability
22.659426220132644
Formal Charge
-1
Physiological Charge
-2
pKa (strongest basic)
-4.413439904857457
pKa (strongest acidic)
-2.231573080921956
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Precursor Taxonomy

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

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Organic sulfuric acids and derivatives
Super-class
Organic acids and derivatives
Sub-class
Arylsulfates
Direct Parent Name
Phenylsulfates
Alternative Parent Names
["Carbonyl compounds", "Carboxylic acids", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic anions", "Organic oxides", "Phenoxides", "Phenoxy compounds", "Phenylpropanoic acids", "Sulfuric acid monoesters"]
External Descriptor Annotations
Not Available
Substituent Names
["3-phenylpropanoic-acid", "Aromatic homomonocyclic compound", "Benzenoid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Hydrocarbon derivative", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Organic anion", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenoxide", "Phenoxy compound", "Phenylsulfate", "Sulfate-ester", "Sulfuric acid ester", "Sulfuric acid monoester"]

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

PrecursorMetaboliteSpeciesBiofluidsOriginFormulaMonoisotopic mass
(-)-Epicatechin 3-(4'-Hydroxyphenyl)propionic acid-3'-sulfateraturinegut microbiota metaboliteC9H9O7S261.007447384 Publications
Caffeic acid 3-(4'-Hydroxyphenyl)propionic acid-3'-sulfatehumanNot Availablehost metabolismC9H9O7S261.007447384 Publications
Back