Iberin
precursor
Showing entry for Iberin
Identification
- PhytoHub ID
- PHUB001978
- Name
- Iberin
- Systematic Name
- Not Available
- Synonyms
- 3-isothiocyanatopropyl methyl sulfoxide
- 3-Methylsulphinylpropyl isothiocyanate
- IMSP
- Methylsulphinylpropylisothiocyanate
- CAS Number
- 505-44-2
- Average Mass
- 163.25
- Monoisotopic Mass
- 163.012556262
- Chemical Formula
- C5H9NOS2
- IUPAC Name
- 1-isothiocyanato-3-methanesulfinylpropane
- InChI Key
- LELAOEBVZLPXAZ-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C5H9NOS2/c1-9(7)4-2-3-6-5-8/h2-4H2,1H3
- SMILES
CS(=O)CCCN=C=S
- Structure
Structure for Iberin
Calculated Properties
- Solubility (ALOGPS)
- Not Available
- LogS (ALOGPS)
- Not Available
- LogP (ALOGPS)
- Not Available
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 4
- Polar Surface Area
- 29.43
- Refractivity
- 44.9231
- Polarizability
- 17.05043910618278
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- 0.6996990233984336
- pKa (strongest acidic)
- Not Available
- Number of Rings
- 0
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- Yes
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Food Phytochemical
- Family
- N-containing compounds
- Class
- Isothiocyanates
- Sub-class
- Not Available
Taxonomy as Metabolite
- Metabolite Family
- N-containing compound metabolites
- Metabolite Class
- Glucosinolate and isothiocyanate metabolites
- Metabolite Sub-class
- Not Available
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Glucoiberin | N-containing compounds | Glucosinolates | Not Available | Show Food Phytochemical |
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Broccoli | Vegetables, Cabbages | Publications | Show | |
| Cauliflower | Vegetables, Cabbages | Publications | Show | |
| Common cabbage | Vegetables, Cabbages | Publications | Show | |
| Kale | Vegetables, Cabbages | Publications | Show |
Food Sources of its Food Phytochemical(s)
| Food Phytochemical | Food Source | Food Source Group | |||
|---|---|---|---|---|---|
| Glucoiberin | Broccoli | Vegetables, Cabbages | Publications | Show | |
| Glucoiberin | Brussel sprouts | Vegetables, Cabbages | Publications | Show | |
| Glucoiberin | Cabbage, White | Vegetables, Cabbages | Publications | Show | |
| Glucoiberin | Cabbage, red | Vegetables, Cabbages | Publications | Show | |
| Glucoiberin | Capers | Herbs and Spices | Publications | Show | |
| Glucoiberin | Cauliflower | Vegetables, Cabbages | Publications | Show | |
| Glucoiberin | Common cabbage | Vegetables, Cabbages | Publications | Show | |
| Glucoiberin | Kale | Vegetables, Cabbages | Publications | Show | |
| Glucoiberin | Kohlrabi | Vegetables, Root vegetables | Publications | Show | |
| Glucoiberin | Savoy cabbage | Vegetables, Cabbages | Publications | Show | |
| Glucoiberin | Turnip | Vegetables, Root 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 | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Glucoiberin | Iberin | human | urine | Not Available | Not Available | Not Available | Not Available | C5H9NOS2 | 163.012556262 | Detailed Intervention Studies |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|