precursor

Showing entry for Gluconasturtiin

Identification

PhytoHub ID
PHUB000812
Name
Gluconasturtiin
Systematic Name
Not Available
Synonyms
  • 2-Phenylethyl glucosinolate
CAS Number
499-30-9
Average Mass
422.44
Monoisotopic Mass
422.058497156
Chemical Formula
C15H20NO9S2
IUPAC Name
(E)-(3-phenyl-1-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}propylidene)amino sulfate
InChI Key
CKIJIGYDFNXSET-IHEYZYIBNA-M
InChI Identifier
InChI=1/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+/s2
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)
4.61e+00 g/l
LogS (ALOGPS)
-1.98
LogP (ALOGPS)
-0.01
Hydrogen Acceptors
9
Hydrogen Donors
4
Rotatable Bond Count
8
Polar Surface Area
168.93999999999997
Refractivity
93.62630000000001
Polarizability
39.82526804972239
Formal Charge
-1
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 AvailableC15H20NO9S2422.058497156 Detailed Intervention Studies

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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