precursor
Showing entry for Isoestragole
Identification
- PhytoHub ID
- PHUB000050
- Name
- Isoestragole
- Synonyms
- Anethole
- CAS Number
- Not Available
- Average Mass
- 148.205
- Monoisotopic Mass
- 148.088815006
- Chemical Formula
- C10H12O
- IUPAC Name
- anethole
- InChI Key
- RUVINXPYWBROJD-ONEGZZNKSA-N
- InChI Identifier
InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3+
- SMILES
COC1=CC=C(\C=C\C)C=C1
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 1.77e-01 g/l
- LogS (ALOGPS)
- -2.92
- LogP (ALOGPS)
- 3.40
- Hydrogen Acceptors
- 1
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 2
- Polar Surface Area
- 9.23
- Refractivity
- 47.88100000000001
- Polarizability
- 17.459332423778438
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -4.822404266999745
- pKa (strongest acidic)
- Not Available
Taxonomy
- Family
- Polyphenols
- Class
- Phenolic acids
- Sub-class
- Miscellaneous phenolic acids
Spectra
Record ID | Source | Description | View |
---|---|---|---|
JP009172 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
JP009453 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
Food Sources
Name | Group | |||
---|---|---|---|---|
Apple | Fruit, Pomes | Publications | Show |
Metabolism
No metabolism information available