Showing entry for 4-Methylumbelliferone sulfate
Identification
- PhytoHub ID
- PHUB001439
- Name
- 4-Methylumbelliferone sulfate
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 256.23
- Monoisotopic Mass
- 256.004159152
- Chemical Formula
- C10H8O6S
- IUPAC Name
- 4-methylumbelliferyl sulfate
- 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
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
- 22.734811404066637
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -6.950925780746796
- pKa (strongest acidic)
- -2.3172372512717567
Precursor Taxonomy
Precursor | Family | Class | Sub-class | |
---|---|---|---|---|
Umbelliferone | Polyphenols | Coumarins and Furanocoumarins | Not Available | Show Precursor |
Spectra
No spectra information available
Food Sources
Precursor | 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 |
Metabolism
Precursor | Metabolite | Species | Biofluids | Formula | Monoisotopic mass | |||
---|---|---|---|---|---|---|---|---|
Umbelliferone | 4-Methylumbelliferone sulfate | Not Available | Not Available | C10H8O6S | 256.004159152 |