Tomatidine O-glucuronide
Showing entry for Tomatidine O-glucuronide
Identification
- PhytoHub ID
- PHUB001347
- Name
- Tomatidine O-glucuronide
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 591.786
- Monoisotopic Mass
- 591.377117671
- Chemical Formula
- C33H53NO8
- IUPAC Name
- (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(5'S,6S,7S,9S,13S,16S)-5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-piperidine]oxy]oxane-2-carboxylic acid
- InChI Key
- XVWJOTFMZZCZTI-ZPLVESJYSA-N
- InChI Identifier
InChI=1S/C33H53NO8/c1-16-7-12-33(34-15-16)17(2)24-23(42-33)14-22-20-6-5-18-13-19(8-10-31(18,3)21(20)9-11-32(22,24)4)40-30-27(37)25(35)26(36)28(41-30)29(38)39/h16-28,30,34-37H,5-15H2,1-4H3,(H,38,39)/t16-,17-,18?,19-,20?,21?,22?,23?,24?,25-,26-,27+,28-,30+,31-,32-,33-/m0/s1
- SMILES
C[C@H]1C2C(CC3C4CCC5C[C@H](CC[C@]5(C)C4CC[C@]23C)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)O[C@@]11CC[C@H](C)CN1
- Structure
Structure for Tomatidine O-glucuronide
Calculated Properties
- Solubility (ALOGPS)
- 8.39e-03 g/l
- LogS (ALOGPS)
- -4.85
- LogP (ALOGPS)
- 2.99
- Hydrogen Acceptors
- 9
- Hydrogen Donors
- 5
- Rotatable Bond Count
- 3
- Polar Surface Area
- 137.71
- Refractivity
- 153.37750000000008
- Polarizability
- 66.42644904603537
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- 9.540754010296128
- pKa (strongest acidic)
- 3.1672439746126795
- Number of Rings
- 7
- 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
- N-containing compound metabolites
- Class
- Alkaloid metabolites
- Sub-class
- Steroid alkaloids (parent, host and microbial metabolites)
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Tomatidine | N-containing compounds | Alkaloids | Steroid alkaloids | 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)
No food source information available of its precursor(s)
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 | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Tomatidine | Tomatidine O-glucuronide | human | plasma | host metabolism | Not Available | Not Available | Not Available | C33H53NO8 | 591.377117671 |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|