metabolite

Showing entry for 4-sulfoxy-5-(4'-hydroxy-3'-methoxyphenyl)valeric acid

Identification

PhytoHub ID
PHUB001992
Name
4-sulfoxy-5-(4'-hydroxy-3'-methoxyphenyl)valeric acid
Systematic Name
Not Available
Synonyms
  • 4-sulfoxy-5-(4-hydroxy-3-methoxyphenyl)valeric acid
  • 5-(4-hydroxy-3-methoxyphenyl)-4-sulfoxyvaleric acid
  • 5-(4'-hydroxy-3'-methoxyphenyl)-4-sulfoxyvaleric acid
CAS Number
Not Available
Average Mass
320.31
Monoisotopic Mass
320.056588649
Chemical Formula
C12H16O8S
IUPAC Name
5-(4-hydroxy-3-methoxyphenyl)-4-(sulfooxy)pentanoic acid
InChI Key
JQISKEAFUDWLCF-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C12H16O8S/c1-19-11-7-8(2-4-10(11)13)6-9(3-5-12(14)15)20-21(16,17)18/h2,4,7,9,13H,3,5-6H2,1H3,(H,14,15)(H,16,17,18)
SMILES
COC1=CC(CC(CCC(O)=O)OS(O)(=O)=O)=CC=C1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.14e+00 g/l
LogS (ALOGPS)
-2.45
LogP (ALOGPS)
-0.48
Hydrogen Acceptors
7
Hydrogen Donors
3
Rotatable Bond Count
8
Polar Surface Area
130.36
Refractivity
71.274
Polarizability
29.399038828991195
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-4.89285996512746
pKa (strongest acidic)
-1.8607185700304534
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
Flavonoid metabolites
Sub-class
Phenylvalerolactones and phenylvaleric acids

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Fatty Acyls
Super-class
Lipids and lipid-like molecules
Sub-class
Fatty acids and conjugates
Direct Parent Name
Sulfated fatty acids
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "Alkyl aryl ethers", "Alkyl sulfates", "Anisoles", "Carbonyl compounds", "Carboxylic acids", "Hydrocarbon derivatives", "Hydroxy fatty acids", "Medium-chain fatty acids", "Methoxybenzenes", "Methoxyphenols", "Monocarboxylic acids and derivatives", "Organic oxides", "Phenoxy compounds", "Sulfuric acid monoesters"]
External Descriptor Annotations
Not Available
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "Alkyl aryl ether", "Alkyl sulfate", "Anisole", "Aromatic homomonocyclic compound", "Benzenoid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Ether", "Hydrocarbon derivative", "Hydroxy fatty acid", "Medium-chain fatty acid", "Methoxybenzene", "Methoxyphenol", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organic sulfuric acid or derivatives", "Organooxygen compound", "Phenol", "Phenol ether", "Phenoxy compound", "Sulfate-ester", "Sulfated fatty acid", "Sulfuric acid ester", "Sulfuric acid monoester"]

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0uk9-0149000000-e218f73167f691032d712019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00fr-3971000000-a767bd16bd864e1540a52019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00tr-8900000000-fd51e9f1c8f461427b762019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0039000000-1774acab46258b5503452019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0079-2492000000-8b6a175e9c6c4e4ee8432019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ab9-9530000000-77d8947163fdc52820152019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0029000000-65838595e8a9e1d4856d2021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9752000000-c79531f7b574f4786f6e2021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kb-9453000000-6984ed64e055326a5dc02021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0913000000-de7e24ba9776d9168a5d2021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-054o-0920000000-43907113a8d5477b4c7e2021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-2900000000-3161352e29c03f19da222021-09-24View 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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