Gluconasturtiin
precursor
Showing entry for Gluconasturtiin
Identification
- PhytoHub ID
- PHUB000812
- Name
- Gluconasturtiin
- Systematic Name
- Not Available
- Synonyms
- 2-Phenylethyl glucosinolate
- CAS Number
- 499-30-9
- Average Mass
- 422.44
- Monoisotopic Mass
- 422.058497156
- Chemical Formula
- C15H20NO9S2
- IUPAC Name
- (E)-(3-phenyl-1-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}propylidene)amino sulfate
- InChI Key
- CKIJIGYDFNXSET-IHEYZYIBNA-M
- InChI Identifier
InChI=1/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/p-1/b16-11+/t10?,12-,13+,14?,15+/s2
- SMILES
OCC1O[[email protected]@H](S\C(CCC2=CC=CC=C2)=N\OS([O-])(=O)=O)C(O)[[email protected]@H](O)[[email protected]@H]1O
- Structure
Structure for Gluconasturtiin
Calculated Properties
- Solubility (ALOGPS)
- 4.61e+00 g/l
- LogS (ALOGPS)
- -1.98
- LogP (ALOGPS)
- -0.01
- Hydrogen Acceptors
- 9
- Hydrogen Donors
- 4
- Rotatable Bond Count
- 8
- Polar Surface Area
- 168.93999999999997
- Refractivity
- 93.62630000000001
- Polarizability
- 39.82526804972239
- Formal Charge
- -1
- Physiological Charge
- -1
- pKa (strongest basic)
- -0.22043366849541
- pKa (strongest acidic)
- -3.4660234835634585
- Number of Rings
- 2
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Precursor
- 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 | |
| Cauliflower | Vegetables, Cabbages | Publications | Show | |
| Garden cress | Vegetables, Leaf vegetables | Publications | Show | |
| Horseradish | Herbs and Spices | Publications | Show | |
| Kale | Vegetables, Cabbages | Publications | Show | |
| Mustard | Condiments and seasonings | Publications | Show | |
| pak-choi | Vegetables, Cabbages | Publications | Show | |
| Radish | Vegetables, Root vegetables | Publications | Show | |
| Radish, Japanese | Vegetables, Root vegetables | Publications | Show | |
| Swede (Rutabaga) | Vegetables, Root vegetables | Publications | Show | |
| Turnip | Vegetables, Root vegetables | Publications | Show | |
| Watercress | Vegetables, Leaf vegetables | Publications | Show |
Metabolism
No metabolism information available
Inter-Individual Variations Metabolism
No data on inter-individual variations available