Gluconapoleiferin
precursor
Showing entry for Gluconapoleiferin
Identification
- PhytoHub ID
- PHUB000811
- Name
- Gluconapoleiferin
- Systematic Name
- 2-hydroxy-4-pentenyl-glucosinolate
- Synonyms
- 2-hydroxy-4-pentenyl glucosinolate
- 2-Hydroxypent-4-enyl glucosinolate
- 2-Hydroxypent-4-enylglucosinolate
- CAS Number
- 19764-03-5
- Average Mass
- 402.41
- Monoisotopic Mass
- 402.053411776
- Chemical Formula
- C12H20NO10S2
- IUPAC Name
- (2S,4S,5S)-2-{[(1E,3S)-3-hydroxy-1-[(sulfonatooxy)imino]hex-5-en-1-yl]sulfanyl}-6-(hydroxymethyl)oxane-3,4,5-triol
- InChI Key
- ZEGLQSKFSKZGRO-GAQZTCCMSA-M
- InChI Identifier
InChI=1S/C12H21NO10S2/c1-2-3-6(15)4-8(13-23-25(19,20)21)24-12-11(18)10(17)9(16)7(5-14)22-12/h2,6-7,9-12,14-18H,1,3-5H2,(H,19,20,21)/p-1/b13-8+/t6-,7?,9+,10-,11?,12-/m0/s1
- SMILES
[H][C@](O)(CC=C)C\C(S[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)=N/OS([O-])(=O)=O
- Structure
Structure for Gluconapoleiferin
Calculated Properties
- Solubility (ALOGPS)
- 2.45e+01 g/l
- LogS (ALOGPS)
- -1.23
- LogP (ALOGPS)
- -1.08
- Hydrogen Acceptors
- 10
- Hydrogen Donors
- 5
- Rotatable Bond Count
- 9
- Polar Surface Area
- 189.16999999999996
- Refractivity
- 84.29289999999999
- Polarizability
- 36.90853097970238
- Formal Charge
- -1
- Physiological Charge
- -1
- pKa (strongest basic)
- -0.37542949155162353
- pKa (strongest acidic)
- -3.5298334897620616
- 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 Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Broccoli | Vegetables, Cabbages | Publications | Show | |
| Capers | Herbs and Spices | Publications | Show | |
| Kale | Vegetables, Cabbages | Publications | Show | |
| pak-choi | Vegetables, Cabbages | Publications | Show | |
| Rocket salad | Vegetables, Leaf vegetables | Publications | Show | |
| Swede (Rutabaga) | Vegetables, Root vegetables | Publications | Show | |
| Turnip | Vegetables, Root vegetables | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available