Identification

PhytoHub ID
PHUB000293
Name
α-resorcylic acid
Systematic Name
3,5-Dihydroxybenzoic acid
Synonyms
  • 3,5-Dihydroxybenzoic acid
  • 5-Carboxyresorcinol
CAS Number
99-10-5
Average Mass
154.121
Monoisotopic Mass
154.026608673
Chemical Formula
C7H6O4
IUPAC Name
3,5-dihydroxybenzoic acid
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

Calculated Properties

Solubility (ALOGPS)
1.20e+01 g/l
LogS (ALOGPS)
-1.11
LogP (ALOGPS)
1.29
Hydrogen Acceptors
4
Hydrogen Donors
3
Rotatable Bond Count
1
Polar Surface Area
77.76
Refractivity
37.275999999999996
Polarizability
13.875104616629239
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-5.714022330881937
pKa (strongest acidic)
3.6141076332493496
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Precursor Taxonomy

PrecursorFamilyClassSub-class
5-NonadecylresorcinolMiscellaneous phytochemical metabolitesAlkylresorcinol metabolitesNot AvailableShow Precursor

Spectra

No spectra information available

Food Sources

PrecursorFood SourceFood Source Group
5-NonadecylresorcinolCommon wheatCereals and cereal products PublicationsShow
5-NonadecylresorcinolRyeCereals and cereal products PublicationsShow

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginFormulaMonoisotopic mass
5-Nonadecylresorcinol α-resorcylic acidhumanurinehost metabolismC7H6O4154.026608673
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