PhytoHub: Showing entry for Phloroglucinol

Phloroglucinol

Identification

PhytoHub ID

PHUB001126

Name

Phloroglucinol

Systematic Name

1,3,5-trihydroxybenzene

Synonyms

1,3,5-benzoltriol
1,3,5-trihydroxybenzene
1,3,5-trihydroxyphenol
benzene-1,3,5-triol

CAS Number

108-73-6

Average Mass

126.111

Monoisotopic Mass

126.031694053

Chemical Formula

C₆H₆O₃

IUPAC Name

phloroglucinol

InChI Key

QCDYQQDYXPDABM-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H

SMILES

OC1=CC(O)=CC(O)=C1

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 3.58e+01 g/l
LogS (ALOGPS): -0.55
LogP (ALOGPS): 0.25
Hydrogen Acceptors: 3
Hydrogen Donors: 3
Rotatable Bond Count: 0
Polar Surface Area: 60.69
Refractivity: 32.0007
Polarizability: 11.685180476962078
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): -5.370308771902201
pKa (strongest acidic): 9.126324331505472
Number of Rings: 1
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: No

External Links

ChEBI: 16204
PubChem: 359
Chemistry Dashboard: DTXSID9048354
KNApSAcK: C00002665
MetaboLights: MTBLC16204
Phenol-Explorer: 658
FooDB (Compounds): FDB013879

Taxonomy as Metabolite

Family: (Poly)phenol metabolites
Class: Phenolic acid metabolites
Sub-class: Benzoic and hippuric acids

Taxonomy of its Precursor(s)

Precursor	Family	Class	Sub-class
Eriodictyol	Polyphenols	Flavonoids	Flavanones	Show Precursor
Hesperetin	Polyphenols	Flavonoids	Flavanones	Show Precursor
Naringenin	Polyphenols	Flavonoids	Flavanones	Show Precursor
Quercetin	Polyphenols	Flavonoids	Flavonols	Show Precursor

Spectra

No spectra information available

Food Sources

Precursor	Food Source	Food Source Group
Quercetin	American cranberry	Fruit, Berries	Publications	Show
Quercetin	Apple	Fruit, Pomes	Publications	Show
Quercetin	Apple juice	Beverages, Non-alcoholic	Publications	Show
Quercetin	Black tea	Teas and herbal teas	Publications	Show
Quercetin	Blackberry	Fruit, Berries	Publications	Show
Quercetin	Broccoli	Vegetables, Cabbages	Publications	Show
Naringenin	Cherry tomato	Vegetables, Fruit vegetables	Publications	Show
Quercetin	Cherry tomato	Vegetables, Fruit vegetables	Publications	Show
Quercetin	European cranberry	Fruit, Berries	Publications	Show
Naringenin	Grapefruit	Fruit, Citrus	Publications	Show
Naringenin	Grapefruit juice	Beverages, Non-alcoholic	Publications	Show
Quercetin	Green tea	Teas and herbal teas	Publications	Show
Hesperetin	Lemon	Fruit, Citrus		Show
Quercetin	Lettuce	Vegetables, Leaf vegetables	Publications	Show
Hesperetin	Lime	Fruit, Citrus		Show
Quercetin	Onion	Vegetables, Onion-family	Publications	Show
Hesperetin	Orange juice	Beverages, Non-alcoholic		Show
Quercetin	Orange juice	Beverages, Non-alcoholic	Publications	Show
Quercetin	Parsnip	Vegetables, Root vegetables	Publications	Show
Hesperetin	Sweet orange	Fruit, Citrus		Show
Naringenin	Sweet orange	Fruit, Citrus	Publications	Show
Naringenin	Tomato	Vegetables, Fruit vegetables	Publications	Show
Quercetin	Tomato	Vegetables, Fruit vegetables	Publications	Show

Metabolism

Precursor	Metabolite	Species	Biofluids	Origin	TMax	CMax	Formula	Monoisotopic mass
Eriodictyol	Phloroglucinol	in vitro (human)	Not Available	gut microbiota metabolite	Not Available	Not Available	C₆H₆O₃	126.031694053	Publications
Hesperetin	Phloroglucinol	in vitro (pig)	Not Available	gut microbiota metabolite	Not Available	Not Available	C₆H₆O₃	126.031694053	Publications
Naringenin	Phloroglucinol	in vitro (human)	Not Available	gut microbiota metabolite	Not Available	Not Available	C₆H₆O₃	126.031694053	Publications
Quercetin	Phloroglucinol	in vitro (human)	duodenal juice	gut microbiota metabolite	Not Available	Not Available	C₆H₆O₃	126.031694053	Publications

Inter-Individual Variations Metabolism

No inter-individual variations available

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Showing entry for Phloroglucinol