metabolite

Showing entry for caffeic acid-4-O-sulfate

Identification

PhytoHub ID
PHUB001918
Name
caffeic acid-4-O-sulfate
Synonyms
Not Available
CAS Number
Not Available
Average Mass
260.221
Monoisotopic Mass
259.9990733
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
MOLSDF3D-SDFPDBSMILESInChI View 3D 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
121.13000000000001
Refractivity
57.01350000000001
Polarizability
22.620002939997836
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-4.428269762923368
pKa (strongest acidic)
-2.352428832120177
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Precursor Taxonomy

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

Spectra

No spectra information available

Food Sources

PrecursorFood SourceFood Source Group
Caffeic acidAmerican cranberryFruit, Berries PublicationsShow
Caffeic acidAppleFruit, Pomes PublicationsShow
Caffeic acidApple juiceBeverages, Non-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

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Caffeic acid caffeic acid-4-O-sulfatehumanplasmaC9H8O7S259.9990733 Publications
Rosmarinic acid caffeic acid-4-O-sulfateraturineC9H8O7S259.9990733 Publications
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