Gluconasturtiin
precursor
Showing entry for Gluconasturtiin
Identification
- PhytoHub ID
- PHUB000812
- Name
- Gluconasturtiin
- Systematic Name
- 2-Phenylethyl-glucosinolate
- Synonyms
- [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-phenyl-N-sulfooxypropanimidothioate
- 2-Phenylethyl glucosinolate
- CAS Number
- 499-30-9
- Average Mass
- 423.45
- Monoisotopic Mass
- 423.065773608
- Chemical Formula
- C15H21NO9S2
- IUPAC Name
- {[(E)-(3-phenyl-1-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}propylidene)amino]oxy}sulfonic acid
- InChI Key
- CKIJIGYDFNXSET-ZANVAWHUSA-M
- InChI Identifier
InChI=1S/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+/m1/s1
- SMILES
OCC1O[C@@H](S\C(CCC2=CC=CC=C2)=N\OS(O)(=O)=O)C(O)[C@@H](O)[C@@H]1O
- Structure
Structure for Gluconasturtiin
Calculated Properties
- Solubility (ALOGPS)
- Not Available
- LogS (ALOGPS)
- Not Available
- LogP (ALOGPS)
- Not Available
- Hydrogen Acceptors
- 9
- Hydrogen Donors
- 5
- Rotatable Bond Count
- 8
- Polar Surface Area
- 166.10999999999999
- Refractivity
- 94.74800000000002
- Polarizability
- 40.24131525848174
- Formal Charge
- 0
- 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 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 | (98.9786,0.999);(158.9997,0.233);(188.0432,0.129);(201.0175,0.108);(246.0497,0.251);(262.0256,0.155);(314.9577,0.093);(382.0781,0.993);(462.0294,0.591) | |
| LC-MS/MS | ESI- LC-Q-TOF/MS | Negative | low | View Spectrum | (63.9636,0.251);(79.9577,0.155);(96.9582,0.078);(134.9123,0.632);(297.956,0.999);(460.0139,0.073) |
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 |
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 | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Broccoli and mustard glucosinolates | Gluconasturtiin | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | C15H21NO9S2 | 423.065773608 | Detailed Intervention Studies |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|