Identification

PhytoHub ID
PHUB000807
Name
Glucoiberin
Systematic Name
3-Methylsulfinylpropyl-glucosinolate
Synonyms
  • 1-S-[4-(Methylsulfinyl)-N-(sulfooxy)butanimidoyl]-1-thio-beta-D-glucopyranose
  • 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-VKXZSDEGSA-M
InChI Identifier
InChI=1S/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?/m1/s1
SMILES
CS(=O)CCC\C(S[C@@H]1OC(CO)[C@@H](O)[C@H](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 Food Phytochemical

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

Spectra from Phytohub

Food Sources

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Inter-Individual Variations in Metabolism

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