Identification

PhytoHub ID
PHUB000812
Name
Gluconasturtiin
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-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

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
39.82526804972177
Formal Charge
-1
Physiological Charge
-1
pKa (strongest basic)
-0.2204336684954099
pKa (strongest acidic)
-3.4660234835634585
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Taxonomy

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

Spectra

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
WatercressHerbs and Spices PublicationsShow

Metabolism

No metabolism information available

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