metabolite

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
MOLSDFPDBSMILESInChI

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
32.961353577915254
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.6868267697279515
pKa (strongest acidic)
2.9729717846538066
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Precursor Taxonomy

PrecursorFamilyClassSub-class
UmbelliferonePolyphenolsCoumarins and FuranocoumarinsNot AvailableShow Precursor

Spectra

No spectra information available

Food Sources

PrecursorFood 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

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Umbelliferone 4-Methylumbelliferone glucuronideNot AvailableNot AvailableC16H16O9352.079432095
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