Glucotropaeolin
precursor
Showing entry for Glucotropaeolin
Identification
- PhytoHub ID
- PHUB000816
- Name
- Glucotropaeolin
- Systematic Name
- Benzyl-glucosinolate
- Synonyms
- Benzylglucosinolate
- CAS Number
- Not Available
- Average Mass
- 409.42
- Monoisotopic Mass
- 409.050123544
- Chemical Formula
- C14H19NO9S2
- IUPAC Name
- {[(E)-(2-phenyl-1-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene)amino]oxy}sulfonic acid
- InChI Key
- QQGLQYQXUKHWPX-PUZZJGJESA-M
- InChI Identifier
InChI=1S/C14H19NO9S2/c16-7-9-11(17)12(18)13(19)14(23-9)25-10(15-24-26(20,21)22)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-19H,6-7H2,(H,20,21,22)/p-1/b15-10+/t9?,11-,12+,13?,14+/m1/s1
- SMILES
OCC1O[C@@H](S\C(CC2=CC=CC=C2)=N\OS(O)(=O)=O)C(O)[C@@H](O)[C@@H]1O
- Structure
Structure for Glucotropaeolin
Calculated Properties
- Solubility (ALOGPS)
- Not Available
- LogS (ALOGPS)
- Not Available
- LogP (ALOGPS)
- Not Available
- Hydrogen Acceptors
- 9
- Hydrogen Donors
- 5
- Rotatable Bond Count
- 7
- Polar Surface Area
- 166.10999999999999
- Refractivity
- 90.14700000000002
- Polarizability
- 37.701644828935116
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -0.4071668067309791
- pKa (strongest acidic)
- -3.513863736652296
- 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
Food Sources
Role as Biomarker of intake
No roles as Biomarker of intake found