4-Hydroxyglucobrassicin
precursor
Showing entry for 4-Hydroxyglucobrassicin
Identification
- PhytoHub ID
- PHUB000796
- Name
- 4-Hydroxyglucobrassicin
- Systematic Name
- 4-Hydroxy-3-indolylmethyl-glucosinolate
- Synonyms
- 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(4-hydroxy-1H-indol-3-yl)-N-sulfooxyethanimidothioate
- 4-Hydroxy-3-indolylmethyl glucosinolate
- 4-Hydroxyindol-3-ylmethyl glucosinolate
- CAS Number
- Not Available
- Average Mass
- 464.46
- Monoisotopic Mass
- 464.0559372
- Chemical Formula
- C16H20N2O10S2
- IUPAC Name
- Not Available
- InChI Key
- CSMYCLLHRFFFLG-DVRVZQTCSA-M
- InChI Identifier
InChI=1S/C16H20N2O10S2/c19-6-10-13(21)14(22)15(23)16(27-10)29-11(18-28-30(24,25)26)4-7-5-17-8-2-1-3-9(20)12(7)8/h1-3,5,10,13-17,19-23H,4,6H2,(H,24,25,26)/p-1/b18-11+/t10?,13-,14+,15?,16+/m1/s1
- SMILES
OCC1O[C@@H](S\C(CC2=CNC3=C2C(O)=CC=C3)=N\OS(O)(=O)=O)C(O)[C@@H](O)[C@@H]1O
- Structure
Structure for 4-Hydroxyglucobrassicin
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