Identification

PhytoHub ID
PHUB000796
Name
4-Hydroxyglucobrassicin
Systematic Name
4-Hydroxy-3-indolylmethyl-glucosinolate
Synonyms
  • 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-SJNMOICANA-N
InChI Identifier
InChI=1/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)/b18-11+/t10?,13-,14+,15?,16+/s2
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

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

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
BroccoliVegetables, Cabbages PublicationsShow
Brussel sproutsVegetables, Cabbages PublicationsShow
Cabbage, redVegetables, Cabbages PublicationsShow
Cabbage, WhiteVegetables, Cabbages PublicationsShow
CapersHerbs and Spices PublicationsShow
CauliflowerVegetables, Cabbages PublicationsShow
KaleVegetables, Cabbages PublicationsShow
MustardCondiments and seasonings PublicationsShow
TurnipVegetables, Root vegetables PublicationsShow
WatercressVegetables, Leaf vegetables PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Broccoli and mustard glucosinolates 4-HydroxyglucobrassicinNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC16H20N2O10S2464.0559372 Detailed Intervention Studies

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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