Vanillic acid
precursor
Showing entry for Vanillic acid
Identification
- PhytoHub ID
- PHUB000316
- Name
- Vanillic acid
- Systematic Name
- 4-hydroxy-3-methoxybenzoic acid
- Synonyms
- 3-Methoxy-4-hydroxybenzoic acid
- 4-Hydroxy-3-methoxybenzoic acid
- p-Vanillic acid
- CAS Number
- 499-76-3
- Average Mass
- 168.148
- Monoisotopic Mass
- 168.042258738
- Chemical Formula
- C8H8O4
- IUPAC Name
- vanillic acid
- InChI Key
- WKOLLVMJNQIZCI-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)
- SMILES
COC1=CC(=CC=C1O)C(O)=O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 5.70e+00 g/l
- LogS (ALOGPS)
- -1.47
- LogP (ALOGPS)
- 1.70
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 2
- Polar Surface Area
- 66.76
- Refractivity
- 41.7583
- Polarizability
- 15.868081533318291
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -4.901377890748089
- pKa (strongest acidic)
- 4.155416072405769
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- ChEBI
- 30816
- PubChem
- 8468
- Chemistry Dashboard
- DTXSID6059522
- KNApSAcK
- C00002682
- MetaboLights
- MTBLC30816
- Phenol-Explorer
- 414
- Exposome Explorer
- 1485
- FooDB (Compounds)
- FDB000846
Taxonomy as Precursor
- Family
- (Poly)phenol metabolites
- Class
- Phenolic acid metabolites
- Sub-class
- Benzoic and hippuric acids
Taxonomy as Metabolite
- Metabolite Family
- Not Available
- Metabolite Class
- Not Available
- Metabolite Sub-class
- Not Available
Taxonomy of its Precursor(s)
Precursor | Family | Class | Sub-class | |
---|---|---|---|---|
Cyanidin 3-O-glucoside | Polyphenols | Flavonoids | Anthocyanins | Show Precursor |
Caffeic acid | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Show Precursor |
Dihydrocaffeic acid | (Poly)phenol metabolites | Phenolic acid metabolites | Phenylpropanoic acids | Show Precursor |
Ferulic acid | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Show Precursor |
Orange flavanones | Polyphenols | Flavonoids | Flavanones | Show Precursor |
Spectra
Record ID | Source | Description | View |
---|---|---|---|
JP008196 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
KO001150 | MassBank | LC-ESI-QQ Spectrum - 10 V, unspecified | View Spectra |
KO001151 | MassBank | LC-ESI-QQ Spectrum - 20 V, unspecified | View Spectra |
KO001152 | MassBank | LC-ESI-QQ Spectrum - 30 V, unspecified | View Spectra |
KO001153 | MassBank | LC-ESI-QQ Spectrum - 40 V, unspecified | View Spectra |
KO001154 | MassBank | LC-ESI-QQ Spectrum - 50 V, unspecified | View Spectra |
ML005851 | MassBank | LC-ESI-ITFT Spectrum - 50 % (nominal), unspecified | View Spectra |
Food Sources
Name | Group | |||
---|---|---|---|---|
American cranberry | Fruit, Berries | Publications | Show | |
Olive, black | Fruit, Drupes | Publications | Show | |
Olive, green | Fruit, Drupes | Publications | Show | |
Strawberry | Fruit, Berries | Publications | Show | |
Vanilla | Herbs and Spices | Publications | Show | |
White wine | Beverages, Alcoholic | Publications | Show |
Metabolism
Precursor | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Cyanidin 3-O-glucoside | Vanillic acid | human | faeces, serum, urine | Not Available | Not Available | Not Available | C8H8O4 | 168.042258738 | Publications | ||||
Caffeic acid | Vanillic acid | human | urine | host metabolism | Not Available | Not Available | C8H8O4 | 168.042258738 | Publications | ||||
Dihydrocaffeic acid | Vanillic acid | rat | urine | Not Available | Not Available | Not Available | C8H8O4 | 168.042258738 | |||||
Ferulic acid | Vanillic acid | human rat | urine | Not Available | Not Available | Not Available | C8H8O4 | 168.042258738 | Publications | ||||
Orange flavanones | Vanillic acid | human | urine | host-gut microbiota co-metabolite | Not Available | Not Available | C8H8O4 | 168.042258738 | Detailed Intervention Studies |
Inter-Individual Variations Metabolism
No inter-individual variations available