Gluconapin
precursor
Showing entry for Gluconapin
Identification
- PhytoHub ID
- PHUB000810
- Name
- Gluconapin
- Systematic Name
- Not Available
- Synonyms
- 3-butenyl glucosinolate
- But-3-enyl glucosinolate
- CAS Number
- Not Available
- Average Mass
- 372.38
- Monoisotopic Mass
- 372.042847092
- Chemical Formula
- C11H18NO9S2
- IUPAC Name
- (E)-(1-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pent-4-en-1-ylidene)amino sulfate
- InChI Key
- PLYQBXHVYUJNQB-ALWRQFBHNA-M
- InChI Identifier
InChI=1/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+/s2
- 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)
- 1.56e+01 g/l
- LogS (ALOGPS)
- -1.40
- LogP (ALOGPS)
- -0.76
- Hydrogen Acceptors
- 9
- Hydrogen Donors
- 4
- Rotatable Bond Count
- 8
- Polar Surface Area
- 168.93999999999997
- Refractivity
- 78.1764
- Polarizability
- 33.94613358143621
- Formal Charge
- -1
- Physiological Charge
- -1
- pKa (strongest basic)
- -0.3338563851087603
- pKa (strongest acidic)
- -3.551088902824447
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- 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 Online Resources
No spectra information available
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
No metabolism information available
Inter-Individual Variations Metabolism
No data on inter-individual variations available