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
Similar Structures

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

Taxonomy as Food Phytochemical

Family
N-containing compounds
Class
Glucosinolates
Sub-class
Not Available

Spectra from Online Resources

No spectra information available

Food Sources

NameGroup
Garden cressVegetables, Leaf vegetables PublicationsShow
HorseradishHerbs and Spices PublicationsShow
RadishVegetables, Root vegetables PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Glucotropaeolin Benzyl isothiocyanateNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC8H7NS149.029920403 Detailed Intervention Studies
Glucotropaeolin S-(Benzylcarbamothioyl)-L-cysteinylglycinehumanplasma, urinehost metabolismNot AvailableNot AvailableNot AvailableC13H17N3O3S2327.071133767 Detailed Intervention Studies Publications
Glucotropaeolin Benzyl isothiocyanate - glutathioneNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot Available Detailed Intervention Studies
Glucotropaeolin Benzyl isothiocyanate - cysteineNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot Available Detailed Intervention Studies
Glucotropaeolin Benzyl isothiocyanate - cysteine-glycineNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot Available Detailed Intervention Studies
Glucotropaeolin Benzyl isothiocyanate-N-acetyl-cysteineNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot Available Detailed Intervention Studies
Glucotropaeolin BITC-LysNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC14H20N2O4280.142307132 Detailed Intervention Studies

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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