metabolite

Showing entry for Chavicol sulfate

Identification

PhytoHub ID
PHUB001891
Name
Chavicol sulfate
Systematic Name
Not Available
Synonyms
  • 4-Allylphenol sulfate
CAS Number
Not Available
Average Mass
214.24
Monoisotopic Mass
214.029979976
Chemical Formula
C9H10O4S
IUPAC Name
[4-(prop-2-en-1-yl)phenyl]oxidanesulfonic acid
InChI Key
KFDHKOFCRYUXLA-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C9H10O4S/c1-2-3-8-4-6-9(7-5-8)13-14(10,11)12/h2,4-7H,1,3H2,(H,10,11,12)
SMILES
OS(=O)(=O)OC1=CC=C(CC=C)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
5.52e-01 g/l
LogS (ALOGPS)
-2.59
LogP (ALOGPS)
0.11
Hydrogen Acceptors
3
Hydrogen Donors
1
Rotatable Bond Count
4
Polar Surface Area
63.60000000000001
Refractivity
52.318
Polarizability
20.303701122436237
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
Not Available
pKa (strongest acidic)
-1.8963618921446102
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
Miscellaneous phenolic acid metabolites

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
["Hydrocarbon derivatives", "Organic oxides", "Organooxygen compounds", "Phenoxy compounds", "Sulfuric acid monoesters"]
External Descriptor Annotations
Not Available
Substituent Names
["Aromatic homomonocyclic compound", "Benzenoid", "Hydrocarbon derivative", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenoxy compound", "Phenylsulfate", "Sulfate-ester", "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, Positivesplash10-014i-0490000000-f17fa2140439c2dbe68d2018-04-06View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014s-1910000000-af03a1a539388ea031e82018-04-06View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0j4u-9400000000-22770cf4e3fc5731637c2018-04-06View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0190000000-b234ed69ba248360dcb02018-04-06View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0920000000-b15f6c5a847cfc9dba052018-04-06View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-3900000000-0110df733c9fbd963e092018-04-06View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0190000000-6b726a3d279b0b1c58b32021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-6910000000-1773afcc627c54a527dd2021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-016r-9300000000-446a31780b3861cb95c22021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0090000000-89e8ea66f7a2531ed0812021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-3090000000-e43cb2a90ce51c97c2192021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00ls-9000000000-f25eddd5f8e4562b37bf2021-09-24View 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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