Identification

PhytoHub ID
PHUB001594
Name
Caffeic acid 3'-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
caffeic acid 3-sulfate
InChI Key
VWQNTRNACRFUCQ-DUXPYHPUSA-N
InChI Identifier
InChI=1S/C9H8O7S/c10-7-3-1-6(2-4-9(11)12)5-8(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(OS(O)(=O)=O)=C(O)C=C1
Structure

Calculated Properties

Solubility (ALOGPS)
7.54e-01 g/l
LogS (ALOGPS)
-2.54
LogP (ALOGPS)
-0.37
Hydrogen Acceptors
6
Hydrogen Donors
3
Rotatable Bond Count
4
Polar Surface Area
121.13000000000001
Refractivity
57.0135
Polarizability
22.487222315069936
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-4.407550401842359
pKa (strongest acidic)
-2.3026952822384072
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
Polyphenols
Class
Polyphenol metabolites
Sub-class
Not Available

Taxonomy of its Precursor(s)

PrecursorFamilyClassSub-class
Caffeic acid(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic 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", "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", "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

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Caffeic acid Caffeic acid 3'-sulfatehumanplasmahost metabolismNot AvailableNot AvailableC9H8O7S259.999073772 Publications
Orange flavanones Caffeic acid 3'-sulfateNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC9H8O7S259.999073772 Detailed Intervention Studies

Inter-Individual Variations Metabolism

No inter-individual variations available

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