metabolite

Showing entry for 3,5-dihydroxycinnamic sulfate

Identification

PhytoHub ID
PHUB002909
Name
3,5-dihydroxycinnamic sulfate
Systematic Name
(E)-3-(3-hydroxy-5-sulfooxyphenyl)prop-2-enoic acid
Synonyms
Not Available
CAS Number
Not Available
Average Mass
260.22
Monoisotopic Mass
259.99907376
Chemical Formula
C9H8O7S
IUPAC Name
(2E)-3-[3-hydroxy-5-(sulfooxy)phenyl]prop-2-enoic acid
InChI Key
KTPBHOMURDURSV-OWOJBTEDSA-N
InChI Identifier
InChI=1S/C9H8O7S/c10-7-3-6(1-2-9(11)12)4-8(5-7)16-17(13,14)15/h1-5,10H,(H,11,12)(H,13,14,15)/b2-1+
SMILES
C1=C(C=C(C=C1O)OS(=O)(=O)O)C=CC(=O)O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
Not Available
LogS (ALOGPS)
Not Available
LogP (ALOGPS)
Not Available
Hydrogen Acceptors
6
Hydrogen Donors
3
Rotatable Bond Count
4
Polar Surface Area
121.13
Refractivity
57.013500000000015
Polarizability
22.40568588582872
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-6.043202307709446
pKa (strongest acidic)
-2.3083622678345086
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

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-066r-0090000000-fedeadc9de1a7de42b842021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9010000000-3b1a1254c19ae1accc662021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001j-9320000000-d814029d6bc71a69b9f92021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0190000000-0f794cb34ca62511dbba2021-09-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0930000000-6ad933071e60a99986832021-09-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014j-2900000000-5ab6e563a59e65cdf6d52021-09-25View Spectrum

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

No food source information available of its precursor(s)

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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