Identification

PhytoHub ID
PHUB001918
Name
caffeic acid-4-O-sulfate
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
260.22
Monoisotopic Mass
259.999073772
Chemical Formula
C9H8O7S
IUPAC Name
(2E)-3-[3-hydroxy-4-(sulfooxy)phenyl]prop-2-enoic acid
InChI Key
SNVAIAITQIIEMQ-DUXPYHPUSA-N
InChI Identifier
InChI=1S/C9H8O7S/c10-7-5-6(2-4-9(11)12)1-3-8(7)16-17(13,14)15/h1-5,10H,(H,11,12)(H,13,14,15)/b4-2+
SMILES
OC(=O)\C=C\C1=CC(O)=C(OS(O)(=O)=O)C=C1
Structure

Calculated Properties

Solubility (ALOGPS)
7.28e-01 g/l
LogS (ALOGPS)
-2.55
LogP (ALOGPS)
-0.36
Hydrogen Acceptors
6
Hydrogen Donors
3
Rotatable Bond Count
4
Polar Surface Area
121.13
Refractivity
57.01350000000001
Polarizability
22.596257547631396
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-4.428269762923367
pKa (strongest acidic)
-2.3524301466084654
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
Not Available
Class
Not Available
Sub-class
Not Available

Taxonomy of its Precursor(s)

PrecursorFamilyClassSub-class
Caffeic acidPolyphenolsPhenolic acidsHydroxycinnamic acidsShow Precursor
Rosmarinic acidPolyphenolsPhenolic acidsHydroxycinnamic acidsShow Precursor
Orange flavanonesPolyphenolsFlavonoidsFlavanonesShow Precursor

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Cinnamic acids and derivatives
Super-class
Phenylpropanoids and polyketides
Sub-class
Hydroxycinnamic acids and derivatives
Direct Parent Name
Hydroxycinnamic acids
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Carbonyl compounds", "Carboxylic acids", "Cinnamic acids", "Coumaric acids and derivatives", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Phenoxy compounds", "Phenylsulfates", "Styrenes", "Sulfuric acid monoesters"]
External Descriptor Annotations
Not Available
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Aromatic homomonocyclic compound", "Arylsulfate", "Benzenoid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Cinnamic acid", "Coumaric acid or derivatives", "Hydrocarbon derivative", "Hydroxycinnamic acid", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organic sulfuric acid or derivatives", "Organooxygen compound", "Phenol", "Phenoxy compound", "Phenylsulfate", "Styrene", "Sulfate-ester", "Sulfuric acid ester", "Sulfuric acid monoester"]

Spectra

No spectra information available

Food Sources

No food source information available

Food Sources of its Precursor(s)

PrecursorFood SourceFood Source Group
Caffeic acidAmerican cranberryFruit, Berries PublicationsShow
Caffeic acidAppleFruit, Pomes PublicationsShow
Caffeic acidApple juiceBeverages, Non-alcoholic PublicationsShow
Caffeic acidBeerBeverages, Alcoholic PublicationsShow
Caffeic acidBlackberryFruit, Berries PublicationsShow
Caffeic acidBlueberryFruit, Berries PublicationsShow
Caffeic acidBroccoliVegetables, Cabbages PublicationsShow
Caffeic acidCarrotVegetables, Root vegetables PublicationsShow
Caffeic acidCiderBeverages, Alcoholic PublicationsShow
Caffeic acidCoffeeCoffee and coffee products PublicationsShow
Rosmarinic acidCommon oreganoHerbs and Spices PublicationsShow
Rosmarinic acidCommon sageHerbs and Spices PublicationsShow
Rosmarinic acidCommon thymeHerbs and Spices PublicationsShow
Caffeic acidCommon wheatCereals and cereal products PublicationsShow
Caffeic acidEggplantVegetables, Fruit vegetables PublicationsShow
Caffeic acidEuropean cranberryFruit, Berries PublicationsShow
Caffeic acidEuropean plumFruit, Drupes PublicationsShow
Caffeic acidMateBeverages, Non-alcoholic PublicationsShow
Rosmarinic acidMentha (Mint)Herbs and Spices PublicationsShow
Caffeic acidOlive, blackFruit, Drupes PublicationsShow
Caffeic acidOlive, greenFruit, Drupes PublicationsShow
Caffeic acidPearFruit, Pomes PublicationsShow
Rosmarinic acidPeppermintHerbs and Spices PublicationsShow
Rosmarinic acidRosemaryHerbs and Spices PublicationsShow
Caffeic acidStrawberryFruit, Berries PublicationsShow
Rosmarinic acidSweet basilHerbs and Spices PublicationsShow
Caffeic acidSweet cherryFruit, Drupes PublicationsShow
Caffeic acidTomatoVegetables, Fruit vegetables PublicationsShow
Caffeic acidWhite wine grapeFruit, Berries PublicationsShow

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Caffeic acid caffeic acid-4-O-sulfatehumanplasmahost metabolismNot AvailableNot AvailableNot AvailableC9H8O7S259.999073772 Publications
Rosmarinic acid caffeic acid-4-O-sulfateraturineNot AvailableNot AvailableNot AvailableNot AvailableC9H8O7S259.999073772 Publications
Orange flavanones caffeic acid-4-O-sulfateNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC9H8O7S259.999073772 Detailed Intervention Studies

Inter-Individual Variations Metabolism

No inter-individual variations available

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