α-resorcylic acid
Showing entry for α-resorcylic acid
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
Structure for α-resorcylic acid
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
External Links
- ChEBI
- 39912
- PubChem
- 7424
- Chemistry Dashboard
- DTXSID8059184
- KNApSAcK
- C00016318
- MetaboLights
- MTBLC39912
- Phenol-Explorer
- 436
- HMDB
- HMDB0013677
- FooDB (Compounds)
- FDB000848
- Exposome Explorer
- 91
- PeakForestCompound
- 000255
Taxonomy as Metabolite
- Family
- Miscellaneous phytochemical metabolites
- Class
- Alkylresorcinol metabolites
- Sub-class
- Not Available
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| 5-Nonadecylresorcinol | Polyphenols | Alkylresorcinols | Not Available | Show Food Phytochemical |
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 Phytohub
| Spectrum Type | Instrument Type | Technology | Ion Mode | Collision Energy | View | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Predicted by CFMID-EI, energy0 | Positive | Not Available | View Spectrum | |
| Predicted GC-MS | GC-MS | Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1) | Positive | Not Available | View Spectrum | |
| Predicted GC-MS | GC-MS | Predicted by CFMID-EI, energy0 | Ei | Not Available | View Spectrum | |
| LC-MS/MS | CE-QTOF-MS system (Agilent 7100 CE + 6550 QTOF) | Not Available | Negative | 15V | View Spectrum | |
| LC-MS/MS | Not Available | Not Available | Negative | 40V | View Spectrum | |
| LC-MS/MS | Not Available | Not Available | Negative | 20V | View Spectrum | |
| LC-MS/MS | Not Available | Not Available | Negative | 10V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Positive | 10V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Positive | 20V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Positive | 40V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Negative | 10V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Negative | 20V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Negative | 40V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID 4.0 | Positive | 10V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID 4.0 | Positive | 20V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID 4.0 | Positive | 40V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID 4.0 | Negative | 10V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID 4.0 | Negative | 20V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID 4.0 | Negative | 40V | View Spectrum |
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
| Food Phytochemical | Food Source | Food Source Group | |||
|---|---|---|---|---|---|
| 5-Nonadecylresorcinol | Common wheat | Cereals and cereal products | Publications | Show | |
| 5-Nonadecylresorcinol | Quinoa | Pulses and beans | Publications | Show | |
| 5-Nonadecylresorcinol | Rye | Cereals and cereal products | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
| Food Phytochemical | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 5-Nonadecylresorcinol | α-resorcylic acid | human | urine | host metabolism | Not Available | Not Available | Not Available | C7H6O4 | 154.026608673 |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|