metabolite

Showing entry for 5-n-nonadecylresorcinol glucuronide

Identification

PhytoHub ID
PHUB002133
Name
5-n-nonadecylresorcinol glucuronide
Systematic Name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-hydroxy-5-nonadecylphenoxy)oxane-2-carboxylic acid
Synonyms
  • 5-Nonadecyl-1,3-benzenediol glucuronide
  • Alkylresorcinol 19:0-glucuronide
  • AR 19:0-GlcA
  • Nonadecanoylresorcinol glucuronide
  • Nonadecyl-benzenediol glucuronide
CAS Number
Not Available
Average Mass
552.749
Monoisotopic Mass
552.366218634
Chemical Formula
C31H52O8
IUPAC Name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-hydroxy-5-nonadecylphenoxy)oxane-2-carboxylic acid
InChI Key
HNUCRFXAZFPYOT-SQQOACJHSA-N
InChI Identifier
InChI=1S/C31H52O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-20-24(32)22-25(21-23)38-31-28(35)26(33)27(34)29(39-31)30(36)37/h20-22,26-29,31-35H,2-19H2,1H3,(H,36,37)/t26-,27-,28+,29-,31+/m0/s1
SMILES
[H][C@@]1(OC2=CC(CCCCCCCCCCCCCCCCCCC)=CC(O)=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.00e-03 g/l
LogS (ALOGPS)
-5.44
LogP (ALOGPS)
7.44
Hydrogen Acceptors
8
Hydrogen Donors
5
Rotatable Bond Count
21
Polar Surface Area
136.68
Refractivity
149.89080000000007
Polarizability
66.064306226228
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.68682677058306
pKa (strongest acidic)
3.176806263082833
Number of Rings
2
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Metabolite

Family
Miscellaneous phytochemical metabolites
Class
Alkylresorcinol metabolites
Sub-class
Not Available

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
5-NonadecylresorcinolPolyphenolsAlkylresorcinolsNot AvailableShow Food Phytochemical

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Organooxygen compounds
Super-class
Organic oxygen compounds
Sub-class
Carbohydrates and carbohydrate conjugates
Direct Parent Name
Phenolic glycosides
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Acetals", "Beta hydroxy acids and derivatives", "Carbonyl compounds", "Carboxylic acids", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Monosaccharides", "O-glucuronides", "O-glycosyl compounds", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Phenol ethers", "Phenoxy compounds", "Polyols", "Pyrans", "Secondary alcohols"]
External Descriptor Annotations
Not Available
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "1-o-glucuronide", "Acetal", "Alcohol", "Aromatic heteromonocyclic compound", "Benzenoid", "Beta-hydroxy acid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Glucuronic acid or derivatives", "Hydrocarbon derivative", "Hydroxy acid", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Monosaccharide", "O-glucuronide", "O-glycosyl compound", "Organic oxide", "Organoheterocyclic compound", "Oxacycle", "Oxane", "Phenol", "Phenol ether", "Phenolic glycoside", "Phenoxy compound", "Polyol", "Pyran", "Secondary alcohol"]

Spectra from Online Resources

No spectra information available

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food PhytochemicalFood SourceFood Source Group
5-NonadecylresorcinolCommon wheatCereals and cereal products PublicationsShow
5-NonadecylresorcinolQuinoaPulses and beans PublicationsShow
5-NonadecylresorcinolRyeCereals and cereal products PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
5-Nonadecylresorcinol 5-n-nonadecylresorcinol glucuronidehumanplasmahost metabolismNot AvailableNot AvailableNot AvailableC31H52O8552.366218634 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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