Identification

PhytoHub ID
PHUB000807
Name
Glucoiberin
Systematic Name
Not Available
Synonyms
  • 3-(Methylsulfinyl)propylglucosinolate
  • 3-Methylsulfinylpropyl glucosinolate
CAS Number
554-88-1
Average Mass
422.46
Monoisotopic Mass
422.02548295
Chemical Formula
C11H20NO10S3
IUPAC Name
(3S,4S,6S)-2-(hydroxymethyl)-6-{[(1E)-4-methanesulfinyl-1-[(sulfonatooxy)imino]butyl]sulfanyl}oxane-3,4,5-triol
InChI Key
PHYYADMVYQURSX-XJIPRUHYNA-M
InChI Identifier
InChI=1/C11H21NO10S3/c1-24(17)4-2-3-7(12-22-25(18,19)20)23-11-10(16)9(15)8(14)6(5-13)21-11/h6,8-11,13-16H,2-5H2,1H3,(H,18,19,20)/p-1/b12-7+/t6?,8-,9+,10?,11+,24?/s2
SMILES
CS(=O)CCC\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)
3.92e+01 g/l
LogS (ALOGPS)
-1.05
LogP (ALOGPS)
-1.18
Hydrogen Acceptors
10
Hydrogen Donors
4
Rotatable Bond Count
9
Polar Surface Area
186.00999999999996
Refractivity
87.8963
Polarizability
38.731064482391226
Formal Charge
-1
Physiological Charge
-1
pKa (strongest basic)
-0.5072423700546337
pKa (strongest acidic)
-3.679235365764975
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
Brussel sproutsVegetables, Cabbages PublicationsShow
Cabbage, redVegetables, Cabbages PublicationsShow
Cabbage, WhiteVegetables, Cabbages PublicationsShow
CapersHerbs and Spices PublicationsShow
CauliflowerVegetables, Cabbages PublicationsShow
Common cabbageVegetables, Cabbages PublicationsShow
KaleVegetables, Cabbages PublicationsShow
KohlrabiVegetables, Root vegetables PublicationsShow
Savoy cabbageVegetables, Cabbages 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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