metabolite

Showing entry for Steviol glucuronide

Identification

PhytoHub ID
PHUB002092
Name
Steviol glucuronide
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
494.581
Monoisotopic Mass
494.251582804
Chemical Formula
C26H38O9
IUPAC Name
3,4,5-trihydroxy-6-[(4S,5R,9S,10R,13S)-13-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carbonyloxy]oxane-2-carboxylic acid
InChI Key
UWKMRMSZJBDGGY-BWTHVTCGSA-N
InChI Identifier
InChI=1S/C26H38O9/c1-13-11-25-9-5-14-23(2,15(25)6-10-26(13,33)12-25)7-4-8-24(14,3)22(32)35-21-18(29)16(27)17(28)19(34-21)20(30)31/h14-19,21,27-29,33H,1,4-12H2,2-3H3,(H,30,31)/t14-,15-,16?,17?,18?,19?,21?,23+,24+,25?,26-/m0/s1
SMILES
C[C@@]12CCC[C@](C)([C@H]1CCC13CC(=C)[C@@](O)(C1)CC[C@@H]23)C(=O)OC1OC(C(O)C(O)C1O)C(O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
5.75e-01 g/l
LogS (ALOGPS)
-2.93
LogP (ALOGPS)
1.35
Hydrogen Acceptors
8
Hydrogen Donors
5
Rotatable Bond Count
4
Polar Surface Area
153.75
Refractivity
121.19029999999995
Polarizability
51.80174918191549
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-0.9239247176092089
pKa (strongest acidic)
3.3583730279871107
Number of Rings
5
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Metabolite

Family
Terpenoid metabolites
Class
Diterpenoid metabolites
Sub-class
Not Available

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
SteviosideTerpenoidsDiterpenoidsNot AvailableShow Food Phytochemical
Rebaudioside ATerpenoidsDiterpenoidsNot AvailableShow Food Phytochemical

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food PhytochemicalFood SourceFood Source Group
SteviosideStevia (Stevia rebaudiana)Vegetables, Leaf vegetables PublicationsShow
Rebaudioside AStevia (Stevia rebaudiana)Vegetables, Leaf vegetables PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Stevioside Steviol glucuronidehumanplasma, urinehost-gut microbiota co-metabolite8h-12h50-200 nmol/L30-50%C26H38O9494.251582804 Detailed Intervention Studies Publications
Rebaudioside A Steviol glucuronidehumanplasmahost-gut microbiota co-metabolite12h-24h<20 nmol/LNot AvailableC26H38O9494.251582804 Detailed Intervention Studies Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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