metabolite

Showing entry for Homoeriodictyol-4'-glucuronide

Identification

PhytoHub ID
PHUB001108
Name
Homoeriodictyol-4'-glucuronide
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
478.406
Monoisotopic Mass
478.111126148
Chemical Formula
C22H22O12
IUPAC Name
5-[4-(5,7-dihydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl)-2-methoxyphenoxy]-3,4,6-trihydroxyoxane-2-carboxylic acid
InChI Key
QUQKBXQFNGNPRT-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C22H22O12/c1-31-14-4-8(13-7-11(25)16-10(24)5-9(23)6-15(16)32-13)2-3-12(14)33-20-18(27)17(26)19(21(28)29)34-22(20)30/h2-6,13,17-20,22-24,26-27,30H,7H2,1H3,(H,28,29)
SMILES
COC1=C(OC2C(O)OC(C(O)C2O)C(O)=O)C=CC(=C1)C1CC(=O)C2=C(O1)C=C(O)C=C2O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.34e+00 g/l
LogS (ALOGPS)
-2.55
LogP (ALOGPS)
0.61
Hydrogen Acceptors
12
Hydrogen Donors
6
Rotatable Bond Count
5
Polar Surface Area
192.44
Refractivity
109.76479999999997
Polarizability
46.02457860404691
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.698826642208576
pKa (strongest acidic)
2.9762210093370864
Number of Rings
4
Rule of Five
No
Bioavailability
No
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Metabolite

Family
(Poly)phenol metabolites
Class
Flavonoid metabolites
Sub-class
Flavanones (parent and host metabolites)

Taxonomy of its Precursor(s)

PrecursorFamilyClassSub-class
HesperetinPolyphenolsFlavonoidsFlavanonesShow Precursor

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Flavonoids
Super-class
Phenylpropanoids and polyketides
Sub-class
O-methylated flavonoids
Direct Parent Name
3'-O-methylated flavonoids
Alternative Parent Names
["1,2-diols", "1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "5-hydroxyflavonoids", "7-hydroxyflavonoids", "Alkyl aryl ethers", "Anisoles", "Aryl alkyl ketones", "Beta hydroxy acids and derivatives", "Carboxylic acids", "Chromones", "Flavanones", "Glucuronic acid derivatives", "Hemiacetals", "Hexoses", "Hydrocarbon derivatives", "Methoxybenzenes", "Monocarboxylic acids and derivatives", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Phenoxy compounds", "Pyrans", "Secondary alcohols", "Vinylogous acids"]
External Descriptor Annotations
Not Available
Substituent Names
["1,2-diol", "1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3p-methoxyflavonoid-skeleton", "5-hydroxyflavonoid", "7-hydroxyflavonoid", "Alcohol", "Alkyl aryl ether", "Anisole", "Aromatic heteropolycyclic compound", "Aryl alkyl ketone", "Aryl ketone", "Benzenoid", "Benzopyran", "Beta-hydroxy acid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Chromane", "Chromone", "Ether", "Flavan", "Flavanone", "Glucuronic acid or derivatives", "Hemiacetal", "Hexose monosaccharide", "Hydrocarbon derivative", "Hydroxy acid", "Hydroxyflavonoid", "Ketone", "Methoxybenzene", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Monosaccharide", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol ether", "Phenoxy compound", "Polyol", "Pyran", "Secondary alcohol", "Vinylogous acid"]

Spectra

No spectra information available

Food Sources

PrecursorFood SourceFood Source Group
HesperetinLemonFruit, CitrusShow
HesperetinLimeFruit, CitrusShow
HesperetinOrange juiceBeverages, Non-alcoholicShow
HesperetinSweet orangeFruit, CitrusShow

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Hesperetin Homoeriodictyol-4'-glucuronideratplasma (major)Not AvailableNot AvailableNot AvailableC22H22O12478.111126148 Publications

Inter-Individual Variations Metabolism

No inter-individual variations available

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