Glucoputranjivin
precursor
Showing entry for Glucoputranjivin
Identification
- PhytoHub ID
- PHUB000813
- Name
- Glucoputranjivin
- Systematic Name
- Isopropyl-glucosinolate
- Synonyms
- Isopropylglucosinolate
- CAS Number
- Not Available
- Average Mass
- 361.38
- Monoisotopic Mass
- 361.050123544
- Chemical Formula
- C10H19NO9S2
- IUPAC Name
- {[(E)-(2-methyl-1-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}propylidene)amino]oxy}sulfonic acid
- InChI Key
- WGIQZGDVCQDPTG-DTDAJARQSA-M
- InChI Identifier
InChI=1S/C10H19NO9S2/c1-4(2)9(11-20-22(16,17)18)21-10-8(15)7(14)6(13)5(3-12)19-10/h4-8,10,12-15H,3H2,1-2H3,(H,16,17,18)/p-1/b11-9+/t5?,6-,7+,8?,10+/m1/s1
- SMILES
CC(C)C(\S[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)=N/OS(O)(=O)=O
- Structure
Structure for Glucoputranjivin
Calculated Properties
- Solubility (ALOGPS)
- Not Available
- LogS (ALOGPS)
- Not Available
- LogP (ALOGPS)
- Not Available
- Hydrogen Acceptors
- 9
- Hydrogen Donors
- 5
- Rotatable Bond Count
- 6
- Polar Surface Area
- 166.10999999999999
- Refractivity
- 74.62650000000001
- Polarizability
- 32.899451506503254
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -0.42735879652710307
- pKa (strongest acidic)
- -3.587848956018901
- Number of Rings
- 1
- 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 | |
|---|---|---|---|---|---|---|
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Horseradish | Herbs and Spices | 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 in Metabolism
No data on inter-individual variations available