precursor

Showing entry for Gluconasturtiin

Identification

PhytoHub ID
PHUB000812
Name
Gluconasturtiin
Systematic Name
2-Phenylethyl-glucosinolate
Synonyms
  • 2-Phenylethyl glucosinolate
CAS Number
499-30-9
Average Mass
423.45
Monoisotopic Mass
423.065773608
Chemical Formula
C15H21NO9S2
IUPAC Name
{[(E)-(3-phenyl-1-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}propylidene)amino]oxy}sulfonic acid
InChI Key
CKIJIGYDFNXSET-ZANVAWHUSA-M
InChI Identifier
InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/p-1/b16-11+/t10?,12-,13+,14?,15+/m1/s1
SMILES
OCC1O[C@@H](S\C(CCC2=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
8
Polar Surface Area
166.10999999999999
Refractivity
94.74800000000002
Polarizability
40.24131525848174
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-0.22043366849541
pKa (strongest acidic)
-3.4660234835634585
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
BroccoliVegetables, Cabbages PublicationsShow
Brussel sproutsVegetables, Cabbages PublicationsShow
Cabbage, redVegetables, Cabbages PublicationsShow
Cabbage, WhiteVegetables, Cabbages PublicationsShow
CapersHerbs and Spices PublicationsShow
CauliflowerVegetables, Cabbages PublicationsShow
Garden cressVegetables, Leaf vegetables PublicationsShow
HorseradishHerbs and Spices PublicationsShow
KaleVegetables, Cabbages PublicationsShow
MustardCondiments and seasonings PublicationsShow
pak-choiVegetables, Cabbages PublicationsShow
RadishVegetables, Root vegetables PublicationsShow
Radish, JapaneseVegetables, Root vegetables PublicationsShow
Swede (Rutabaga)Vegetables, Root vegetables 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 GluconasturtiinNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC15H21NO9S2423.065773608 Detailed Intervention Studies

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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