metabolite

Showing entry for 4-Methylumbelliferone sulfate

Identification

PhytoHub ID
PHUB001439
Name
4-Methylumbelliferone sulfate
Synonyms
Not Available
CAS Number
Not Available
Average Mass
256.23
Monoisotopic Mass
256.004159152
Chemical Formula
C10H8O6S
IUPAC Name
4-methylumbelliferyl sulfate
InChI Key
FUYLLJCBCKRIAL-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H8O6S/c1-6-4-10(11)15-9-5-7(2-3-8(6)9)16-17(12,13)14/h2-5H,1H3,(H,12,13,14)
SMILES
CC1=CC(=O)OC2=C1C=CC(OS(O)(=O)=O)=C2
Structure
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure

Calculated Properties

Solubility (ALOGPS)
3.42e-01 g/l
LogS (ALOGPS)
-2.87
LogP (ALOGPS)
-0.23
Hydrogen Acceptors
4
Hydrogen Donors
1
Rotatable Bond Count
2
Polar Surface Area
89.9
Refractivity
57.80330000000001
Polarizability
22.957268110652524
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-6.950925780746796
pKa (strongest acidic)
-2.3172372512717567
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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 sulfateNot AvailableNot AvailableC10H8O6S256.004159152
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