Glucobrassicin
precursor
Showing entry for Glucobrassicin
Identification
- PhytoHub ID
- PHUB000801
- Name
- Glucobrassicin
- Systematic Name
- 3-Indolylmethyl-glucosinolate
- Synonyms
- [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-2-(1H-indol-3-yl)-N-sulfooxyethanimidothioate
- 3-Indolylmethyl glucosinolate
- Indol-3-ylmethyl glucosinolate
- CAS Number
- Not Available
- Average Mass
- 448.46
- Monoisotopic Mass
- 448.06102258
- Chemical Formula
- C16H20N2O9S2
- IUPAC Name
- Not Available
- InChI Key
- DNDNWOWHUWNBCK-OTPKYRHWSA-M
- InChI Identifier
InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/p-1/b18-12+/t11?,13-,14+,15?,16+/m1/s1
- SMILES
OCC1O[C@@H](S\C(CC2=CNC3=C2C=CC=C3)=N\OS(O)(=O)=O)C(O)[C@@H](O)[C@@H]1O
- Structure
Structure for Glucobrassicin
Calculated Properties
- Solubility (ALOGPS)
- Not Available
- LogS (ALOGPS)
- Not Available
- LogP (ALOGPS)
- Not Available
- Hydrogen Acceptors
- Not Available
- Hydrogen Donors
- Not Available
- Rotatable Bond Count
- Not Available
- Polar Surface Area
- Not Available
- Refractivity
- Not Available
- Polarizability
- Not Available
- Formal Charge
- Not Available
- Physiological Charge
- Not Available
- pKa (strongest basic)
- Not Available
- pKa (strongest acidic)
- Not Available
- Number of Rings
- Not Available
- 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
Food Sources
Role as Biomarker of intake
No roles as Biomarker of intake found