metabolite

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
Similar Structures

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 PhytochemicalFamilyClassSub-class
UmbelliferonePolyphenolsCoumarins and FuranocoumarinsNot AvailableShow 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 PhytochemicalFood SourceFood Source Group
UmbelliferoneCarrotVegetables, Root vegetablesShow
UmbelliferoneCelery stalksVegetables, Other vegetablesShow
UmbelliferoneCorianderHerbs and SpicesShow
UmbelliferoneCuminHerbs and SpicesShow
UmbelliferoneDillHerbs and SpicesShow
UmbelliferoneFennelHerbs and SpicesShow
UmbelliferoneParsleyHerbs and SpicesShow
UmbelliferoneParsnipVegetables, Root vegetablesShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Umbelliferone 4-Methylumbelliferone glucuronideNot AvailableNot Availablehost metabolismNot AvailableNot AvailableNot AvailableC16H16O9352.079432095

Inter-Individual Variations Metabolism

No data on inter-individual variations available

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