3 β-monoglucuronyl-18-β-glycyrrhetinic acid
Showing entry for 3 β-monoglucuronyl-18-β-glycyrrhetinic acid
Identification
- PhytoHub ID
- PHUB002093
- Name
- 3 β-monoglucuronyl-18-β-glycyrrhetinic acid
- Systematic Name
- Not Available
- Synonyms
- 3-MGA
- 3beta-D-(monoglucuronyl)-18beta-glycyrrhetinic acid
- glycyrrhetic acid 3-O-beta-D-monoglucuronide
- glycyrrhetic acid-3-O-glucuronide
- glycyrrhetyl 3-monoglucuronide
- CAS Number
- 34096-83-8
- Average Mass
- 646.818
- Monoisotopic Mass
- 646.371697939
- Chemical Formula
- C36H54O10
- IUPAC Name
- 6-[(11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
- InChI Key
- HLDYLAJAWSKPFZ-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C36H54O10/c1-31(2)21-8-11-36(7)27(34(21,5)10-9-22(31)45-29-25(40)23(38)24(39)26(46-29)28(41)42)20(37)16-18-19-17-33(4,30(43)44)13-12-32(19,3)14-15-35(18,36)6/h16,19,21-27,29,38-40H,8-15,17H2,1-7H3,(H,41,42)(H,43,44)
- SMILES
CC1(C)C(CCC2(C)C1CCC1(C)C2C(=O)C=C2C3CC(C)(CCC3(C)CCC12C)C(O)=O)OC1OC(C(O)C(O)C1O)C(O)=O
- Structure
Structure for 3 β-monoglucuronyl-18-β-glycyrrhetinic acid
Calculated Properties
- Solubility (ALOGPS)
- 1.06e-02 g/l
- LogS (ALOGPS)
- -4.78
- LogP (ALOGPS)
- 3.97
- Hydrogen Acceptors
- 10
- Hydrogen Donors
- 5
- Rotatable Bond Count
- 4
- Polar Surface Area
- 170.82
- Refractivity
- 166.5492
- Polarizability
- 71.80162815085627
- Formal Charge
- 0
- Physiological Charge
- -2
- pKa (strongest basic)
- -3.686499495698764
- pKa (strongest acidic)
- 3.5367642642030934
- Number of Rings
- 6
- Rule of Five
- No
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Metabolite
- Family
- Terpenoid metabolites
- Class
- Triterpenoid metabolites
- Sub-class
- Not Available
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Glycyrrhizin | Terpenoids | Triterpenoids | Saponins | Show Food Phytochemical |
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
| Food Phytochemical | Food Source | Food Source Group | |||
|---|---|---|---|---|---|
| Glycyrrhizin | Liquorice | Confectioneries and desserts | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
| Food Phytochemical | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Glycyrrhizin | 3 β-monoglucuronyl-18-β-glycyrrhetinic acid | human | urine | host metabolism | Not Available | Not Available | <1% | C36H54O10 | 646.371697939 | Detailed Intervention Studies | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value | |||
|---|---|---|---|---|---|---|
| Glycyrrhizin | 3 β-monoglucuronyl-18-β-glycyrrhetinic acid | Age | Not studied | |||
| Glycyrrhizin | 3 β-monoglucuronyl-18-β-glycyrrhetinic acid | Bmi | Not studied | |||
| Glycyrrhizin | 3 β-monoglucuronyl-18-β-glycyrrhetinic acid | Ethnicity | Not studied | |||
| Glycyrrhizin | 3 β-monoglucuronyl-18-β-glycyrrhetinic acid | Health_status | Not studied | |||
| Glycyrrhizin | 3 β-monoglucuronyl-18-β-glycyrrhetinic acid | Microbiota | Not studied | |||
| Glycyrrhizin | 3 β-monoglucuronyl-18-β-glycyrrhetinic acid | Sex | Not studied | |||
| Glycyrrhizin | 3 β-monoglucuronyl-18-β-glycyrrhetinic acid | Smoking | Not studied |