metabolite

Showing entry for 3,4,9-Trihydroxyurolithin

Identification

PhytoHub ID
PHUB001936
Name
3,4,9-Trihydroxyurolithin
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
244.202
Monoisotopic Mass
244.037173358
Chemical Formula
C13H8O5
IUPAC Name
3,4,9-trihydroxy-6H-benzo[c]chromen-6-one
InChI Key
OQLAFNHSUOLEAD-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C13H8O5/c14-6-1-2-8-9(5-6)7-3-4-10(15)11(16)12(7)18-13(8)17/h1-5,14-16H
SMILES
OC1=CC2=C(C=C1)C(=O)OC1=C2C=CC(O)=C1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
4.33e-01 g/l
LogS (ALOGPS)
-2.75
LogP (ALOGPS)
2.22
Hydrogen Acceptors
4
Hydrogen Donors
3
Rotatable Bond Count
0
Polar Surface Area
86.99000000000001
Refractivity
62.8818
Polarizability
23.1300230960897
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.686226912721404
pKa (strongest acidic)
7.710620226888939
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
(Poly)phenol metabolites
Class
Ellagitannin metabolites
Sub-class
Urolithins (and ellagic acid metabolites)

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Coumarins and derivatives
Super-class
Phenylpropanoids and polyketides
Sub-class
Hydroxycoumarins
Direct Parent Name
7,8-dihydroxycoumarins
Alternative Parent Names
["1-benzopyrans", "1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "2-benzopyrans", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Isocoumarins and derivatives", "Lactones", "Organic oxides", "Oxacyclic compounds", "Polyols", "Pyranones and derivatives"]
External Descriptor Annotations
Not Available
Substituent Names
["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "2-benzopyran", "7,8-dihydroxycoumarin", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Heteroaromatic compound", "Hydrocarbon derivative", "Isocoumarin", "Lactone", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Polyol", "Pyran", "Pyranone"]

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

No food source information available of its precursor(s)

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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