Identification

PhytoHub ID
PHUB001439
Name
4-Methylumbelliferone sulfate
Systematic Name
Not Available
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

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
57.803300000000014
Polarizability
22.734494228010284
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-6.950925780746796
pKa (strongest acidic)
-2.3172372512717563
Number of Rings
2
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

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Coumarins and derivatives
Super-class
Phenylpropanoids and polyketides
Sub-class
Not Available
Direct Parent Name
Coumarins and derivatives
Alternative Parent Names
["1-benzopyrans", "Arylsulfates", "Benzenoids", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Lactones", "Organic oxides", "Organooxygen compounds", "Oxacyclic compounds", "Pyranones and derivatives", "Sulfuric acid monoesters"]
External Descriptor Annotations
["heterocyclyl sulfate"]
Substituent Names
["1-benzopyran", "Aromatic heteropolycyclic compound", "Arylsulfate", "Benzenoid", "Benzopyran", "Coumarin", "Heteroaromatic compound", "Hydrocarbon derivative", "Lactone", "Organic oxide", "Organic oxygen compound", "Organic sulfuric acid or derivatives", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Pyran", "Pyranone", "Sulfate-ester", "Sulfuric acid ester", "Sulfuric acid monoester"]

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 sulfateNot AvailableNot Availablehost metabolismC10H8O6S256.004159152
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