4-Methoxyglucobrassicin
precursor
Showing entry for 4-Methoxyglucobrassicin
Identification
- PhytoHub ID
- PHUB000797
- Name
- 4-Methoxyglucobrassicin
- Systematic Name
- 4-Methoxy-3-indolylmethyl-glucosinolate
- Synonyms
- 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(4-methoxy-1H-indol-3-yl)-N-sulfooxyethanimidothioate
- 4-Methoxy-3-indolylmethyl glucosinolate
- 4-Methoxyindol-3-ylmethyl glucosinolate
- CAS Number
- Not Available
- Average Mass
- 478.49
- Monoisotopic Mass
- 478.071587264
- Chemical Formula
- C17H22N2O10S2
- IUPAC Name
- Not Available
- InChI Key
- IIAGSABLXRZUSE-CIHSNIMRSA-M
- InChI Identifier
InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/p-1/b19-12+/t11?,14-,15+,16?,17+/m1/s1
- SMILES
COC1=CC=CC2=C1C(C\C(S[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)=N/OS(O)(=O)=O)=CN2
- Structure
Structure for 4-Methoxyglucobrassicin
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