Showing entry for 4-Methylumbelliferone glucuronide
Identification
- PhytoHub ID
- PHUB001438
- Name
- 4-Methylumbelliferone glucuronide
- 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-yl)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
CC1=CC(=O)OC2=C1C=CC(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)=C2
- 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
- 32.99858818700797
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.6868267697279515
- pKa (strongest acidic)
- 2.9729717846538066
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 glucuronide | Not Available | Not Available | C16H16O9 | 352.079432095 |