Neoglucobrassicin
precursor
Showing entry for Neoglucobrassicin
Identification
- PhytoHub ID
- PHUB000817
- Name
- Neoglucobrassicin
- Systematic Name
- 1-Methoxy-3-indolylmethyl-glucosinolate
- Synonyms
- 1-Methoxy-3-indolylmethyl glucosinolate
- 1-Methoxy-indolylmethyl glucosinolate
- 1-methoxyindol-3-ylmethyl glucosinolate
- 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl](1Z)-2-(1-methoxyindol-3-yl)-N-sulfooxyethanimidothioate
- CAS Number
- Not Available
- Average Mass
- 478.49
- Monoisotopic Mass
- 478.071587264
- Chemical Formula
- C17H22N2O10S2
- IUPAC Name
- {[(E)-[2-(1-methoxy-1H-indol-3-yl)-1-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino]oxy}sulfonic acid
- InChI Key
- PKKMITFKYRCCOL-ABORFPJUSA-M
- InChI Identifier
InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/p-1/b18-13+/t12?,14-,15+,16?,17+/m1/s1
- SMILES
CON1C=C(C\C(S[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)=N/OS(O)(=O)=O)C2=C1C=CC=C2
- Structure
Structure for Neoglucobrassicin
Calculated Properties
- Solubility (ALOGPS)
- Not Available
- LogS (ALOGPS)
- Not Available
- LogP (ALOGPS)
- Not Available
- Hydrogen Acceptors
- 10
- Hydrogen Donors
- 5
- Rotatable Bond Count
- 8
- Polar Surface Area
- 180.26999999999998
- Refractivity
- 108.8911
- Polarizability
- 45.46426223259667
- Formal Charge
- Not Available
- Physiological Charge
- Not Available
- pKa (strongest basic)
- -0.35774763095447737
- pKa (strongest acidic)
- -3.5205895771739484
- 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