precursor
Showing entry for Herniarin
Identification
- PhytoHub ID
- PHUB000257
- Name
- Herniarin
- Synonyms
- 7-Methoxy-2H-chromen-2-one
- CAS Number
- Not Available
- Average Mass
- 176.171
- Monoisotopic Mass
- 176.047344118
- Chemical Formula
- C10H8O3
- IUPAC Name
- methylumbelliferone
- InChI Key
- LIIALPBMIOVAHH-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C10H8O3/c1-12-8-4-2-7-3-5-10(11)13-9(7)6-8/h2-6H,1H3
- SMILES
COC1=CC2=C(C=CC(=O)O2)C=C1
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 4.99e-01 g/l
- LogS (ALOGPS)
- -2.55
- LogP (ALOGPS)
- 1.88
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 1
- Polar Surface Area
- 35.53
- Refractivity
- 48.01180000000001
- Polarizability
- 17.425221380753513
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -4.830651313921493
- pKa (strongest acidic)
- Not Available
External Links
- ChEBI
- 5679
- PubChem
- 10748
- Chemistry Dashboard
- DTXSID5060196
- KNApSAcK
- C00002476
- FooDB (Compounds)
- FDB000963
Taxonomy
- Family
- Polyphenols
- Class
- Coumarins and Furanocoumarins
- Sub-class
- Not Available
Spectra
Record ID | Source | Description | View |
---|---|---|---|
JP001134 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
JP004097 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
Food Sources
No food source information available
Metabolism
No metabolism information available