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][[email protected]@]1(OC2=CC3=C(C=C2)C(C)=CC(=O)O3)O[[email protected]]([H])(C(O)=O)[[email protected]@]([H])(O)[[email protected]]([H])(O)[[email protected]@]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

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

PrecursorMetaboliteSpeciesBiofluidsOriginFormulaMonoisotopic mass
Umbelliferone 4-Methylumbelliferone glucuronideNot AvailableNot Availablehost metabolismC16H16O9352.079432095
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