Identification

PhytoHub ID
PHUB000808
Name
Glucoiberverin
Systematic Name
Not Available
Synonyms
  • 3-(Methylthio)propylglucosinolate
  • 3-Methylthiopropyl glucosinolate
CAS Number
Not Available
Average Mass
406.46
Monoisotopic Mass
406.03056833
Chemical Formula
C11H20NO9S3
IUPAC Name
(E)-[4-(methylsulfanyl)-1-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}butylidene]amino sulfate
InChI Key
ZCZCVJVUJGULMO-ALWRQFBHNA-M
InChI Identifier
InChI=1/C11H21NO9S3/c1-22-4-2-3-7(12-21-24(17,18)19)23-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/p-1/b12-7+/t6?,8-,9+,10?,11+/s2
SMILES
CSCCC\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)
9.83e+00 g/l
LogS (ALOGPS)
-1.64
LogP (ALOGPS)
-0.67
Hydrogen Acceptors
9
Hydrogen Donors
4
Rotatable Bond Count
9
Polar Surface Area
168.93999999999997
Refractivity
86.13959999999999
Polarizability
38.13621585078849
Formal Charge
-1
Physiological Charge
-1
pKa (strongest basic)
-0.2786908706054432
pKa (strongest acidic)
-3.5006623024768366
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
Cabbage, WhiteVegetables, Cabbages PublicationsShow
CauliflowerVegetables, Cabbages PublicationsShow
HorseradishHerbs and Spices PublicationsShow
KaleVegetables, Cabbages PublicationsShow
KohlrabiVegetables, Root vegetables PublicationsShow
RadishVegetables, 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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