Gluconapin
precursor
Showing entry for Gluconapin
Identification
- PhytoHub ID
- PHUB000810
- Name
- Gluconapin
- Systematic Name
- 3-butenyl-glucosinolate
- Synonyms
- [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] N-sulfooxypent-4-enimidothioate
- 3-butenyl glucosinolate
- But-3-enyl glucosinolate
- CAS Number
- Not Available
- Average Mass
- 373.39
- Monoisotopic Mass
- 373.050123544
- Chemical Formula
- C11H19NO9S2
- IUPAC Name
- Not Available
- InChI Key
- PLYQBXHVYUJNQB-JRIQBWFLSA-M
- InChI Identifier
InChI=1S/C11H19NO9S2/c1-2-3-4-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(5-13)20-11/h2,6,8-11,13-16H,1,3-5H2,(H,17,18,19)/p-1/b12-7+/t6?,8-,9+,10?,11+/m1/s1
- SMILES
OCC1O[C@@H](S\C(CCC=C)=N\OS(O)(=O)=O)C(O)[C@@H](O)[C@@H]1O
- Structure
Structure for Gluconapin
Calculated Properties
- Solubility (ALOGPS)
- Not Available
- LogS (ALOGPS)
- Not Available
- LogP (ALOGPS)
- Not Available
- Hydrogen Acceptors
- Not Available
- Hydrogen Donors
- Not Available
- Rotatable Bond Count
- Not Available
- Polar Surface Area
- Not Available
- Refractivity
- Not Available
- Polarizability
- Not Available
- Formal Charge
- Not Available
- Physiological Charge
- Not Available
- pKa (strongest basic)
- Not Available
- pKa (strongest acidic)
- Not Available
- Number of Rings
- Not Available
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Food Phytochemical
- Family
- N-containing compounds
- Class
- Glucosinolates
- Sub-class
- Not Available
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| LC-MS/MS | ESI- LC-Q-TOF/MS | Positive | low | View Spectrum | (98.9568,0.833);(99.4915,0.186);(105.0457,0.103);(121.0397,0.212);(122.9314,0.092);(158.9632,0.392);(314.8909,0.373);(331.9902,0.694);(411.006,0.422);(411.0872,0.999);(411.9225,0.377);(412.0154,0.468);(412.0853,0.323) | |
| LC-MS/MS | ESI- LC-Q-TOF/MS | Negative | low | View Spectrum | (63.9637,0.224);(79.9599,0.172);(95.9541,0.191);(96.9628,0.127);(134.9161,0.448);(247.945,0.999);(409.9982,0.116) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Broccoli | Vegetables, Cabbages | Publications | Show | |
| Brussel sprouts | Vegetables, Cabbages | Publications | Show | |
| Cabbage, red | Vegetables, Cabbages | Publications | Show | |
| Cabbage, White | Vegetables, Cabbages | Publications | Show | |
| Capers | Herbs and Spices | Publications | Show | |
| Horseradish | Herbs and Spices | Publications | Show | |
| Mustard | Condiments and seasonings | Publications | Show | |
| pak-choi | Vegetables, Cabbages | Publications | Show | |
| Swede (Rutabaga) | Vegetables, Root vegetables | Publications | Show | |
| Turnip | Vegetables, Root vegetables | Publications | Show | |
| 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 | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Gluconapin | 1-Cyano-3,4-epithiobutane | human | Not Available | Not Available | Not Available | Not Available | Not Available | C5H7NS | 113.029920403 | ||||
| Broccoli and mustard glucosinolates | Gluconapin | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | C11H19NO9S2 | 373.050123544 | Detailed Intervention Studies |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|