Melilotic acid
precursor
Showing entry for Melilotic acid
Identification
- PhytoHub ID
- PHUB000623
- Name
- Melilotic acid
- Systematic Name
- Not Available
- Synonyms
- 3-(2-Hydroxyphenyl)propionic acid
- Dihydro-o-coumaric acid
- o-Hydrocoumaric acid
- CAS Number
- Not Available
- Average Mass
- 166.176
- Monoisotopic Mass
- 166.062994182
- Chemical Formula
- C9H10O3
- IUPAC Name
- 3-(2-hydroxyphenyl)propanoic acid
- InChI Key
- CJBDUOMQLFKVQC-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C9H10O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4,10H,5-6H2,(H,11,12)
- SMILES
OC(=O)CCC1=CC=CC=C1O
- Structure
Structure for Melilotic acid
Calculated Properties
- Solubility (ALOGPS)
- 2.76e+00 g/l
- LogS (ALOGPS)
- -1.78
- LogP (ALOGPS)
- 1.12
- Hydrogen Acceptors
- 3
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 3
- Polar Surface Area
- 57.53
- Refractivity
- 43.947500000000005
- Polarizability
- 16.770918778532902
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -6.00242095777374
- pKa (strongest acidic)
- 4.216609444542158
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- ChEBI
- 46957
- ChEBI
- 16104
- PubChem
- 873
- Chemistry Dashboard
- DTXSID2075421
- KNApSAcK
- C00002756
- MetaboLights
- MTBLC16104
- FooDB (Compounds)
- FDB011887
- PeakForestCompound
- 000485
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Phenolic acids
- Sub-class
- Miscellaneous phenolic acids
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Phenylpropanoic acids
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- Not Available
- Direct Parent Name
- Phenylpropanoic acids
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Benzene and substituted derivatives", "Carbonyl compounds", "Carboxylic acids", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides"]
- External Descriptor Annotations
- ["monocarboxylic acid", "phenols"]
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3-phenylpropanoic-acid", "Aromatic homomonocyclic compound", "Benzenoid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Hydrocarbon derivative", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol"]
Spectra from Online Resources
| Record ID | Source | Description | View |
|---|---|---|---|
| JP000540 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP000542 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP006335 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| KO001676 | MassBank | LC-ESI-QQ Spectrum - 10 V, unspecified | View Spectra |
| KO001677 | MassBank | LC-ESI-QQ Spectrum - 20 V, unspecified | View Spectra |
| KO001678 | MassBank | LC-ESI-QQ Spectrum - 30 V, unspecified | View Spectra |
| KO001679 | MassBank | LC-ESI-QQ Spectrum - 40 V, unspecified | View Spectra |
| KO001680 | MassBank | LC-ESI-QQ Spectrum - 50 V, unspecified | View Spectra |
Food Sources
No food source information available
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available