4-Methylumbelliferone glucuronide
Showing entry for 4-Methylumbelliferone glucuronide
Identification
- PhytoHub ID
- PHUB001438
- Name
- 4-Methylumbelliferone glucuronide
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 352.295
- Monoisotopic Mass
- 352.079432095
- Chemical Formula
- C16H16O9
- IUPAC Name
- (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(4-methyl-2-oxochromen-7-ylidene)oxy]oxane-2-carboxylic acid
- InChI Key
- ARQXEQLMMNGFDU-JHZZJYKESA-N
- InChI Identifier
InChI=1S/C16H16O9/c1-6-4-10(17)24-9-5-7(2-3-8(6)9)23-16-13(20)11(18)12(19)14(25-16)15(21)22/h2-5,11-14,16,18-20H,1H3,(H,21,22)/t11-,12-,13+,14-,16+/m0/s1
- SMILES
[H][C@@]1(OC2=CC3=C(C=C2)C(C)=CC(=O)O3)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 5.79e+00 g/l
- LogS (ALOGPS)
- -1.78
- LogP (ALOGPS)
- -0.22
- Hydrogen Acceptors
- 8
- Hydrogen Donors
- 4
- Rotatable Bond Count
- 3
- Polar Surface Area
- 142.75
- Refractivity
- 79.8233
- Polarizability
- 32.92892024539294
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.686826769727952
- pKa (strongest acidic)
- 2.9729717846538066
- Number of Rings
- 3
- 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
- Coumarin glycosides
- Direct Parent Name
- Coumarin glycosides
- Alternative Parent Names
- ["1-benzopyrans", "Acetals", "Benzenoids", "Beta hydroxy acids and derivatives", "Carbonyl compounds", "Carboxylic acids", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Lactones", "Monocarboxylic acids and derivatives", "Monosaccharides", "O-glucuronides", "O-glycosyl compounds", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Phenolic glycosides", "Polyols", "Pyranones and derivatives", "Secondary alcohols"]
- External Descriptor Annotations
- ["coumarins", "glycoside"]
- Substituent Names
- ["1-benzopyran", "1-o-glucuronide", "Acetal", "Alcohol", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Beta-hydroxy acid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Coumarin o-glycoside", "Coumarin-7-o-glycoside", "Glucuronic acid or derivatives", "Glycosyl compound", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxy acid", "Lactone", "Monocarboxylic acid or derivatives", "Monosaccharide", "O-glucuronide", "O-glycosyl compound", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenolic glycoside", "Polyol", "Pyran", "Pyranone", "Secondary alcohol"]
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 glucuronide | Not Available | Not Available | host metabolism | Not Available | Not Available | Not Available | C16H16O9 | 352.079432095 |
Inter-Individual Variations Metabolism
No data on inter-individual variations available