metabolite

Showing entry for 3,5-Dihydroxybenzoic acid

Identification

PhytoHub ID
PHUB002977
Name
3,5-Dihydroxybenzoic acid
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
154.121
Monoisotopic Mass
154.026608673
Chemical Formula
C7H6O4
IUPAC Name
Not Available
InChI Key
UYEMGAFJOZZIFP-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C7H6O4/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,8-9H,(H,10,11)
SMILES
OC(=O)C1=CC(O)=CC(O)=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
Not Available
LogS (ALOGPS)
Not Available
LogP (ALOGPS)
Not Available
Hydrogen Acceptors
Not Available
Hydrogen Donors
Not Available
Rotatable Bond Count
Not Available
Polar Surface Area
Not Available
Refractivity
Not Available
Polarizability
Not Available
Formal Charge
Not Available
Physiological Charge
Not Available
pKa (strongest basic)
Not Available
pKa (strongest acidic)
Not Available
Number of Rings
Not Available
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Metabolite

Family
Miscellaneous phytochemical metabolites
Class
Alkylresorcinol metabolites
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Benzene and substituted derivatives
Super-class
Benzenoids
Sub-class
Benzoic acids and derivatives
Direct Parent Name
Hydroxybenzoic acid derivatives
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Benzoic acids", "Benzoyl derivatives", "Carboxylic acids", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Organooxygen compounds", "Resorcinols"]
External Descriptor Annotations
["dihydroxybenzoic acid", "resorcinols"]
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Aromatic homomonocyclic compound", "Benzoic acid", "Benzoyl", "Carboxylic acid", "Carboxylic acid derivative", "Hydrocarbon derivative", "Hydroxybenzoic acid", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol", "Resorcinol"]

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
LC-MS/MSLC-MS/MS Spectrum - CE-QTOF-MS system (Agilent 7100 CE + 6550 QTOF) 15V, NegativeNot Available2019-09-10View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 40V, Negativesplash10-0019-9000000000-8b567108e3513c709ebd2021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 20V, Negativesplash10-014i-9300000000-7f42a86a9537534fc9382021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-1900000000-44e9110e4a5fb09d17c22021-09-20View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0900000000-004ea53dae9593c251b32016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0900000000-8314761384814f7912202016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03dl-9700000000-9ee7d6c075af3dc0245c2016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-0fd6d253983c87b951d22016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0pb9-0900000000-fceb71e190d0e9b6a22a2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-7900000000-3f3552574ef8748894672016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0bti-0900000000-74eac3492e2dc880b7392021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052r-1900000000-e54b4355f1c22f9d7ba62021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014r-9100000000-e2fcd97e4e6a1d18054a2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0pb9-0900000000-8723f5ec68dd69c226c82021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0900000000-83aa7ada53ca7119e12b2021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kf-9000000000-d56c533cac680e72de252021-09-23View 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

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
3,5-Dihydroxybenzoic acid 3-(3,5-Dihydroxyphenyl)propionic acid glucuronidehumanurinehost metabolismNot AvailableNot AvailableNot AvailableC15H18O10358.08999678 Publications
3,5-Dihydroxybenzoic acid 3,5-Dihydroxyphenylpropanoic acid sulfatehumanurinehost metabolismNot AvailableNot AvailableNot AvailableC9H10O7S262.014723836 Publications
3,5-Dihydroxybenzoic acid Dihydroxybenzoic acid-glucuronidehumanurinehost metabolismNot AvailableNot AvailableNot Available Publications
3,5-Dihydroxybenzoic acid 3,5-Dihydroxybenzoic acid sulfatehumanurinehost metabolismNot AvailableNot AvailableNot AvailableC7H6O7S233.983423707 Publications
3,5-Dihydroxybenzoic acid 3,5-dihydroxybenzoic glycine sulfatehumanurinehost metabolismNot AvailableNot AvailableNot Available Publications
3,5-Dihydroxybenzoic acid 3,5-Dihydroxyphenylpropanoic glutaminehumanurinehost metabolismNot AvailableNot AvailableNot Available Publications
3,5-Dihydroxybenzoic acid 5-(3,5-dihydroxyphenyl)heptanoic sulfatehumanurinehost metabolismNot AvailableNot AvailableNot Available Publications
3,5-Dihydroxybenzoic acid 5-(3,5-dihydroxyphenyl)heptanoic glucuronidehumanurinehost metabolismNot AvailableNot AvailableNot Available Publications
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