3-butenenitrile
Showing entry for 3-butenenitrile
Identification
- PhytoHub ID
- PHUB003039
- Name
- 3-butenenitrile
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 67.091
- Monoisotopic Mass
- 67.042199165
- Chemical Formula
- C4H5N
- IUPAC Name
- but-3-enenitrile
- InChI Key
- SJNALLRHIVGIBI-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C4H5N/c1-2-3-4-5/h2H,1,3H2
- SMILES
C=CCC#N
- Structure
Structure for 3-butenenitrile
Calculated Properties
- Solubility (ALOGPS)
- Not Available
- LogS (ALOGPS)
- Not Available
- LogP (ALOGPS)
- Not Available
- Hydrogen Acceptors
- 1
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 1
- Polar Surface Area
- 23.79
- Refractivity
- 20.895
- Polarizability
- 7.2715431412901665
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- Not Available
- 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 Metabolite
- Family
- N-containing compound metabolites
- Class
- Glucosinolate and isothiocyanate metabolites
- Sub-class
- Not Available
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Sinigrin | 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
No food source information available
Food Sources of its Food Phytochemical(s)
| Food Phytochemical | Food Source | Food Source Group | |||
|---|---|---|---|---|---|
| Sinigrin | Broccoli | Vegetables, Cabbages | Publications | Show | |
| Sinigrin | Brussel sprouts | Vegetables, Cabbages | Publications | Show | |
| Sinigrin | Cabbage, White | Vegetables, Cabbages | Publications | Show | |
| Sinigrin | Cabbage, red | Vegetables, Cabbages | Publications | Show | |
| Sinigrin | Capers | Herbs and Spices | Publications | Show | |
| Sinigrin | Cauliflower | Vegetables, Cabbages | Publications | Show | |
| Sinigrin | Common cabbage | Vegetables, Cabbages | Publications | Show | |
| Sinigrin | Horseradish | Herbs and Spices | Publications | Show | |
| Sinigrin | Kale | Vegetables, Cabbages | Publications | Show | |
| Sinigrin | Mustard | Condiments and seasonings | Publications | Show | |
| Sinigrin | Savoy cabbage | Vegetables, Cabbages | Publications | Show | |
| Sinigrin | Wasabi | Herbs and Spices | 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 | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Sinigrin | 3-butenenitrile | human | urine | Not Available | Not Available | Not Available | Not Available | C4H5N | 67.042199165 | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|