Esculeogenin B sulfate
Showing entry for Esculeogenin B sulfate
Identification
- PhytoHub ID
- PHUB002362
- Name
- Esculeogenin B sulfate
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 527.72
- Monoisotopic Mass
- 527.291673967
- Chemical Formula
- C27H45NO7S
- IUPAC Name
- [(5S,7S,10S,14S,16S,20S)-22-hydroxy-20-(hydroxymethyl)-10,14,16-trimethyl-23-oxa-18-azahexacyclo[12.11.0.0^{2,11}.0^{5,10}.0^{15,24}.0^{17,22}]pentacosan-7-yl]oxidanesulfonic acid
- InChI Key
- AWWSLWMXUMVOEI-UATOUQEKSA-N
- InChI Identifier
InChI=1S/C27H45NO7S/c1-15-23-22(34-27(30)12-16(14-29)13-28-24(15)27)11-21-19-5-4-17-10-18(35-36(31,32)33)6-8-25(17,2)20(19)7-9-26(21,23)3/h15-24,28-30H,4-14H2,1-3H3,(H,31,32,33)/t15-,16-,17-,18-,19?,20?,21?,22?,23?,24?,25-,26-,27?/m0/s1
- SMILES
[H][C@@]12CCC3C4CC5OC6(O)C[C@H](CO)CNC6([H])[C@@H](C)C5[C@@]4(C)CCC3[C@@]1(C)CC[C@@H](C2)OS(O)(=O)=O
- Structure
Structure for Esculeogenin B sulfate
Calculated Properties
- Solubility (ALOGPS)
- 1.89e-02 g/l
- LogS (ALOGPS)
- -4.44
- LogP (ALOGPS)
- 0.77
- Hydrogen Acceptors
- 7
- Hydrogen Donors
- 4
- Rotatable Bond Count
- 3
- Polar Surface Area
- 125.32000000000002
- Refractivity
- 134.22480000000002
- Polarizability
- 58.84850897435701
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- 9.03879938735309
- pKa (strongest acidic)
- -1.3307164212429314
- 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
- Saponins (parent, host and microbial metabolites)
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Esculeogenin B | Terpenoids | Triterpenoids | Miscellaneous triterpenoids | 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 | |||
|---|---|---|---|---|---|
| Esculeogenin B | Tomato | Vegetables, Fruit vegetables | 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 | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Esculeogenin B | Esculeogenin B sulfate | human | urine | host metabolism | Not Available | Not Available | Not Available | C27H45NO7S | 527.291673967 | Detailed Intervention Studies | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|