4-Methylumbelliferone sulfate
Showing entry for 4-Methylumbelliferone sulfate
Identification
- PhytoHub ID
- PHUB001439
- Name
- 4-Methylumbelliferone sulfate
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 256.23
- Monoisotopic Mass
- 256.004159152
- Chemical Formula
- C10H8O6S
- IUPAC Name
- (4-methyl-2-oxochromen-7-yl)oxidanesulfonic acid
- InChI Key
- FUYLLJCBCKRIAL-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C10H8O6S/c1-6-4-10(11)15-9-5-7(2-3-8(6)9)16-17(12,13)14/h2-5H,1H3,(H,12,13,14)
- SMILES
CC1=CC(=O)OC2=C1C=CC(OS(O)(=O)=O)=C2
- Structure
Structure for 4-Methylumbelliferone sulfate
Calculated Properties
- Solubility (ALOGPS)
- 3.42e-01 g/l
- LogS (ALOGPS)
- -2.87
- LogP (ALOGPS)
- -0.23
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 2
- Polar Surface Area
- 89.9
- Refractivity
- 57.803300000000014
- Polarizability
- 22.734494228010284
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -6.950925780746796
- pKa (strongest acidic)
- -2.3172372512717563
- Number of Rings
- 2
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
Taxonomy as Metabolite
- Family
- Polyphenols
- Class
- Coumarins and Furanocoumarins
- Sub-class
- Not Available
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Umbelliferone | Polyphenols | Coumarins and Furanocoumarins | Not Available | Show Food Phytochemical |
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Coumarins and derivatives
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- Not Available
- Direct Parent Name
- Coumarins and derivatives
- Alternative Parent Names
- ["1-benzopyrans", "Arylsulfates", "Benzenoids", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Lactones", "Organic oxides", "Organooxygen compounds", "Oxacyclic compounds", "Pyranones and derivatives", "Sulfuric acid monoesters"]
- External Descriptor Annotations
- ["heterocyclyl sulfate"]
- Substituent Names
- ["1-benzopyran", "Aromatic heteropolycyclic compound", "Arylsulfate", "Benzenoid", "Benzopyran", "Coumarin", "Heteroaromatic compound", "Hydrocarbon derivative", "Lactone", "Organic oxide", "Organic oxygen compound", "Organic sulfuric acid or derivatives", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Pyran", "Pyranone", "Sulfate-ester", "Sulfuric acid ester", "Sulfuric acid monoester"]
Spectra from Online Resources
No spectra information available
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
| Food Phytochemical | Food Source | Food Source Group | |||
|---|---|---|---|---|---|
| Umbelliferone | Carrot | Vegetables, Root vegetables | Show | ||
| Umbelliferone | Celery stalks | Vegetables, Other vegetables | Show | ||
| Umbelliferone | Coriander | Herbs and Spices | Show | ||
| Umbelliferone | Cumin | Herbs and Spices | Show | ||
| Umbelliferone | Dill | Herbs and Spices | Show | ||
| Umbelliferone | Fennel | Herbs and Spices | Show | ||
| Umbelliferone | Parsley | Herbs and Spices | Show | ||
| Umbelliferone | Parsnip | Vegetables, Root vegetables | 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 | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Umbelliferone | 4-Methylumbelliferone sulfate | Not Available | Not Available | host metabolism | Not Available | Not Available | Not Available | C10H8O6S | 256.004159152 |
Inter-Individual Variations Metabolism
No data on inter-individual variations available