Identification

PhytoHub ID
PHUB000811
Name
Gluconapoleiferin
Systematic Name
Not Available
Synonyms
  • 2-Hydroxypent-4-enyl glucosinolate
  • 2-Hydroxypent-4-enylglucosinolate
CAS Number
19764-03-5
Average Mass
402.41
Monoisotopic Mass
402.053411776
Chemical Formula
C12H20NO10S2
IUPAC Name
(2S,4S,5S)-2-{[(1E,3S)-3-hydroxy-1-[(sulfonatooxy)imino]hex-5-en-1-yl]sulfanyl}-6-(hydroxymethyl)oxane-3,4,5-triol
InChI Key
ZEGLQSKFSKZGRO-DEWPGJECNA-M
InChI Identifier
InChI=1/C12H21NO10S2/c1-2-3-6(15)4-8(13-23-25(19,20)21)24-12-11(18)10(17)9(16)7(5-14)22-12/h2,6-7,9-12,14-18H,1,3-5H2,(H,19,20,21)/p-1/b13-8+/t6-,7?,9+,10-,11?,12-/s2
SMILES
[H][[email protected]](O)(CC=C)C\C(S[[email protected]@H]1OC(CO)[[email protected]@H](O)[[email protected]](O)C1O)=N/OS([O-])(=O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
2.45e+01 g/l
LogS (ALOGPS)
-1.23
LogP (ALOGPS)
-1.08
Hydrogen Acceptors
10
Hydrogen Donors
5
Rotatable Bond Count
9
Polar Surface Area
189.16999999999996
Refractivity
84.29289999999999
Polarizability
36.90853097970238
Formal Charge
-1
Physiological Charge
-1
pKa (strongest basic)
-0.37542949155162353
pKa (strongest acidic)
-3.5298334897620616
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Precursor

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

Spectra

No spectra information available

Food Sources

NameGroup
BroccoliVegetables, Cabbages PublicationsShow
CapersHerbs and Spices PublicationsShow
KaleVegetables, Cabbages PublicationsShow
pak-choiVegetables, Cabbages PublicationsShow
Rocket saladVegetables, Leaf vegetables PublicationsShow
Swede (Rutabaga)Vegetables, Root vegetables PublicationsShow
TurnipVegetables, Root vegetables PublicationsShow

Food Sources of its Precursor(s)

No food source information available of its precursor(s)

Metabolism

No metabolism information available

Inter-Individual Variations Metabolism

No inter-individual variations available

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