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Human Metabolome Database Version 3.5

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Showing metabocard for 3,5-Dihydroxybenzoic acid (HMDB13677)

Record Information
Version 3.5
Creation Date 2012-04-03 08:10:30 -0600
Update Date 2013-05-29 22:25:55 -0600
HMDB ID HMDB13677
Secondary Accession Numbers None
Metabolite Identification
Common Name 3,5-Dihydroxybenzoic acid
Description 3,5-dihydroxybenzoic acid is a primary metabolite of alkylresinols which has been hydrolyzed by liver enzymes during phase I metabolism after several cycles of beta oxidation.
Structure Thumb
Download: MOL | SDF | SMILES | InChI
Display: 2D Structure | 3D Structure
Synonyms
  1. 3,5-Dihydroxy-Benzoic acid
  2. 3,5-Dihydroxybenzoate
  3. 3,5-Dihydroxybenzoic acid
  4. 3,5-Dihydroxybenzoic acid (ACD/Name 4.0)
  5. 5-Carboxyresorcinol
  6. a-Resorcylic acid
  7. alpha-Resorcylic acid
  8. Benzoate
  9. Benzoic acid
Chemical Formula C7H6O4
Average Molecular Weight 154.1201
Monoisotopic Molecular Weight 154.02660868
IUPAC Name 3,5-dihydroxybenzoic acid
Traditional IUPAC Name 3,5-dihydroxybenzoic acid
CAS Registry Number 99-10-5
SMILES OC(=O)C1=CC(O)=CC(O)=C1
InChI Identifier InChI=1S/C7H6O4/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,8-9H,(H,10,11)
InChI Key UYEMGAFJOZZIFP-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom Organic Compounds
Super Class Aromatic Homomonocyclic Compounds
Class Benzoic Acid and Derivatives
Sub Class Hydroxybenzoic Acid Derivatives
Other Descriptors
  • Organic Compounds
Substituents
  • Benzoyl
  • Carboxylic Acid
  • Phenol
  • Phenol Derivative
  • Resorcinol
Direct Parent Hydroxybenzoic Acid Derivatives
Ontology
Status Detected and Quantified
Origin
  • Endogenous
Biofunction Not Available
Application Not Available
Cellular locations Not Available
Physical Properties
State Solid
Experimental Properties
Property Value Reference
Melting Point 237 °C Not Available
Boiling Point Not Available Not Available
Water Solubility Not Available Not Available
LogP 0.86 Not Available
Predicted Properties
Property Value Source
Water Solubility 12 g/L ALOGPS
LogP 1.29 ALOGPS
LogP 1.02 ChemAxon
LogS -1.11 ALOGPS
pKa (strongest acidic) 3.61 ChemAxon
pKa (strongest basic) -5.7 ChemAxon
Hydrogen Acceptor Count 4 ChemAxon
Hydrogen Donor Count 3 ChemAxon
Polar Surface Area 77.76 A2 ChemAxon
Rotatable Bond Count 1 ChemAxon
Refractivity 37.28 ChemAxon
Polarizability 13.88 ChemAxon
Formal Charge 0 ChemAxon
Physiological Charge -1 ChemAxon
Spectra
Not Available
Biological Properties
Cellular Locations Not Available
Biofluid Locations
  • Blood
  • Urine
Tissue Location Not Available
Pathways Not Available
Normal Concentrations
Biofluid Status Value Age Sex Condition Reference
Blood Expected but not Quantified
Not Applicable Not Available Not Available Comment Normal
Blood Detected and Quantified
0.091 +/- 0.029 uM Adult (>18 years old) Male Comment Normal
Blood Detected and Quantified
0.035 +/- 0.019 uM Adult (>18 years old) Male Comment Normal
Blood Detected and Quantified
0.069 +/- 0.028 uM Adult (>18 years old) Male Comment Normal
Blood Detected and Quantified
0.297 +/- 0.185 uM Adult (>18 years old) Male Comment Normal
Blood Detected and Quantified
0.065 +/- 0.024 uM Adult (>18 years old) Male Comment Normal
Blood Detected and Quantified
0.101 +/- 0.045 uM Adult (>18 years old) Male Comment Normal
Blood Detected and Quantified
0.066 +/- 0.03 uM Adult (>18 years old) Male Comment Normal
Blood Detected and Quantified
0.4 +/- 0.268 uM Adult (>18 years old) Male Comment Normal
Urine Expected but not Quantified
Not Applicable Not Available Not Available Consuming polyphenols described by Phenol-Explorer entry 436
Urine Detected and Quantified
0.218 +/- 0.124 umol/mmol creatinine Adult (>18 years old) Male Comment Normal
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease References None
Associated OMIM IDs None
DrugBank ID Not Available
DrugBank Metabolite ID Not Available
Phenol Explorer Compound ID 436 Link_out
Phenol Explorer Metabolite ID 436 Link_out
FoodDB ID FDB000848
KNApSAcK ID C00016318 Link_out
Chemspider ID 7146 Link_out
KEGG Compound ID Not Available
BioCyc ID Not Available
BiGG ID Not Available
Wikipedia Link 3,5-dihydroxybenzoic_acid Link_out
NuGOwiki Link HMDB13677 Link_out
Metagene Link HMDB13677 Link_out
METLIN ID Not Available
PubChem Compound 7424 Link_out
PDB ID 34D Link_out
ChEBI ID 258254 Link_out
References
Synthesis Reference Not Available
Material Safety Data Sheet (MSDS) Not Available
General References Not Available