Identification

PhytoHub ID
PHUB001171
Name
Ferulic acid-4'-sulfate
Systematic Name
3’-Methoxycinnamic acid-4’-sulfate
Synonyms
  • 3-methoxycinnamic acid-4-sulfate
  • ferulic acid-4-sulfate
  • ferulic acid-4'-sulfate
  • trans-Ferulic acid sulfate
CAS Number
86321-29-1
Average Mass
274.24
Monoisotopic Mass
274.014723836
Chemical Formula
C10H10O7S
IUPAC Name
(2E)-3-[3-methoxy-4-(sulfooxy)phenyl]prop-2-enoic acid
InChI Key
PZPATWACAAOHTJ-HWKANZROSA-N
InChI Identifier
InChI=1S/C10H10O7S/c1-16-9-6-7(3-5-10(11)12)2-4-8(9)17-18(13,14)15/h2-6H,1H3,(H,11,12)(H,13,14,15)/b5-3+
SMILES
COC1=C(OS(O)(=O)=O)C=CC(\C=C\C(O)=O)=C1
Structure

Calculated Properties

Solubility (ALOGPS)
4.25e-01 g/l
LogS (ALOGPS)
-2.81
LogP (ALOGPS)
-0.32
Hydrogen Acceptors
6
Hydrogen Donors
2
Rotatable Bond Count
5
Polar Surface Area
110.13000000000001
Refractivity
61.4958
Polarizability
24.618891951368088
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-4.920485309517196
pKa (strongest acidic)
-2.247037321131993
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
Cinnamic acids

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
Caffeic acidPolyphenolsPhenolic acidsHydroxycinnamic acidsShow Food Phytochemical
Dihydrocaffeic acidPolyphenolsPhenolic acidsPhenolic acids subclass not specifiedShow Food Phytochemical
Ferulic acidPolyphenolsPhenolic acidsHydroxycinnamic acidsShow Food Phytochemical
Rosmarinic acidPolyphenolsPhenolic acidsHydroxycinnamic acidsShow Food Phytochemical
Orange flavanonesPolyphenolsFlavonoidsFlavanonesShow Food Phytochemical
Hazelnut Flavan-3-olsPolyphenolsFlavonoidsFlavan-3-olsShow Food Phytochemical
Black tea Flavan-3-olsPolyphenolsFlavonoidsFlavan-3-olsShow Food Phytochemical
Cranberry (Poly)phenolsPolyphenolsNot specifiedNot specifiedShow Food Phytochemical
Coffee Chlorogenic acidsPolyphenolsPhenolic acidsHydroxycinnamic acidsShow Food Phytochemical
Yerba mate Chlorogenic acidsPolyphenolsPhenolic acidsHydroxycinnamic acidsShow Food Phytochemical
Grape (Poly)phenolsPolyphenolsNot specifiedNot specifiedShow Food Phytochemical
Red Raspberries AnthocyaninsPolyphenolsFlavonoidsAnthocyaninsShow Food Phytochemical
Orange (Poly)phenolsPolyphenolsNot specifiedNot specifiedShow Food Phytochemical
Rosemary tea (poly)phenolsPolyphenolsNot specifiedNot specifiedShow Food Phytochemical
Tomato (Poly)phenolsPolyphenolsNot specifiedNot specifiedShow Food Phytochemical
Olive oil (Poly)phenolsPolyphenolsNot specifiedNot specifiedShow Food Phytochemical
Globe artichoke (Poly)phenolsPolyphenolsNot specifiedNot specifiedShow Food Phytochemical
Red grape pomace (Poly)phenolsPolyphenolsNot specifiedNot specifiedShow Food Phytochemical
Coffee hydroxycinnamatesPolyphenolsPhenolic acidsHydroxycinnamic acidsShow Food Phytochemical

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
Coumaric acids and derivatives
Alternative Parent Names
["Alkyl aryl ethers", "Anisoles", "Carbonyl compounds", "Carboxylic acids", "Cinnamic acids", "Hydrocarbon derivatives", "Methoxybenzenes", "Monocarboxylic acids and derivatives", "Organic oxides", "Phenoxy compounds", "Phenylsulfates", "Styrenes", "Sulfuric acid monoesters"]
External Descriptor Annotations
Not Available
Substituent Names
["Alkyl aryl ether", "Anisole", "Aromatic homomonocyclic compound", "Arylsulfate", "Benzenoid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Cinnamic acid", "Coumaric acid or derivatives", "Ether", "Hydrocarbon derivative", "Methoxybenzene", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organic sulfuric acid or derivatives", "Organooxygen compound", "Phenol ether", "Phenoxy compound", "Phenylsulfate", "Styrene", "Sulfate-ester", "Sulfuric acid ester", "Sulfuric acid monoester"]

Spectra from Phytohub

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Inter-Individual Variations in Metabolism

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