metabolite

Showing entry for 5-(3'-methoxyphenyl)-γ-valerolactone-4'-sulfate

Identification

PhytoHub ID
PHUB001996
Name
5-(3'-methoxyphenyl)-γ-valerolactone-4'-sulfate
Systematic Name
Not Available
Synonyms
  • 5-(3-methoxyphenyl)-γ-valerolactone-4-sulfate
  • 5-(3',4'-dihydroxyphenyl)-γ-valerolactone-3'-methoxy-4'-sulfate
  • 5-(4'-hydroxy-3'-methoxyphenyl)-γ-valerolactone-4'-sulfate
CAS Number
Not Available
Average Mass
302.3
Monoisotopic Mass
302.046023965
Chemical Formula
C12H14O7S
IUPAC Name
{2-methoxy-4-[(5-oxooxolan-2-yl)methyl]phenyl}oxidanesulfonic acid
InChI Key
FYRRHCSCZYSADR-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C12H14O7S/c1-17-11-7-8(6-9-3-5-12(13)18-9)2-4-10(11)19-20(14,15)16/h2,4,7,9H,3,5-6H2,1H3,(H,14,15,16)
SMILES
COC1=CC(CC2CCC(=O)O2)=CC=C1OS(O)(=O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.14e-01 g/l
LogS (ALOGPS)
-3.15
LogP (ALOGPS)
-0.44
Hydrogen Acceptors
5
Hydrogen Donors
1
Rotatable Bond Count
5
Polar Surface Area
99.13000000000001
Refractivity
67.7818
Polarizability
27.938765524235084
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-4.915055610837539
pKa (strongest acidic)
-2.0779261468112624
Number of Rings
2
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
Organic sulfuric acids and derivatives
Super-class
Organic acids and derivatives
Sub-class
Arylsulfates
Direct Parent Name
Phenylsulfates
Alternative Parent Names
["Alkyl aryl ethers", "Anisoles", "Carbonyl compounds", "Carboxylic acid esters", "Gamma butyrolactones", "Hydrocarbon derivatives", "Methoxybenzenes", "Monocarboxylic acids and derivatives", "Organic oxides", "Oxacyclic compounds", "Phenoxy compounds", "Sulfuric acid monoesters", "Tetrahydrofurans"]
External Descriptor Annotations
Not Available
Substituent Names
["Alkyl aryl ether", "Anisole", "Aromatic heteromonocyclic compound", "Benzenoid", "Carbonyl group", "Carboxylic acid derivative", "Carboxylic acid ester", "Ether", "Gamma butyrolactone", "Hydrocarbon derivative", "Lactone", "Methoxybenzene", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Phenol ether", "Phenoxy compound", "Phenylsulfate", "Sulfate-ester", "Sulfuric acid ester", "Sulfuric acid monoester", "Tetrahydrofuran"]

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0089000000-7314410fff5bb4e6863b2019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002r-2290000000-6698e5f12445961a024e2019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-100c-9410000000-47b7b9486b8d55b259112019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0039000000-4bb4641efa627a30d66d2019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0kmi-2291000000-5cfdaedcc73f881aced52019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9110000000-f877ae15439beec641e62019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0029000000-81a5b3f30f5259948bbe2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002b-5091000000-a5f9c739a25958090b862021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9140000000-8dbcb8156f8d200721e62021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udr-0498000000-f09525a552dc5aab9b292021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0950000000-9c5719229efdced685892021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-1910000000-699e4c2081efd7fad77d2021-09-22View 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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