Identification

PhytoHub ID
PHUB000805
Name
Glucoerucin
Systematic Name
4-Methylthiobutyl-glucosinolate
Synonyms
  • 4-(Methylthio)butylglucosinolate
  • 4-Methylthiobutyl glucosinolate
CAS Number
Not Available
Average Mass
421.49
Monoisotopic Mass
421.053494847
Chemical Formula
C12H23NO9S3
IUPAC Name
{[(E)-[5-(methylsulfanyl)-1-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pentylidene]amino]oxy}sulfonic acid
InChI Key
GKUMMDFLKGFCKH-PDUPTSSGSA-M
InChI Identifier
InChI=1S/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/p-1/b13-8+/t7?,9-,10+,11?,12+/m1/s1
SMILES
CSCCCC\C(S[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)=N/OS(O)(=O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
Not Available
LogS (ALOGPS)
Not Available
LogP (ALOGPS)
Not Available
Hydrogen Acceptors
9
Hydrogen Donors
5
Rotatable Bond Count
10
Polar Surface Area
166.10999999999999
Refractivity
91.86229999999999
Polarizability
40.65746642503862
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-0.21811535657922246
pKa (strongest acidic)
-3.544322143918647
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 Online Resources

No spectra information available

Food Sources

NameGroup
RadishVegetables, Root vegetables PublicationsShow
Rocket saladVegetables, Leaf vegetables PublicationsShow
Swede (Rutabaga)Vegetables, Root vegetables PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Glucoerucin Erucin-glutathioneNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot Available Detailed Intervention Studies
Glucoerucin Erucin-cysteineNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot Available Detailed Intervention Studies
Glucoerucin Erucin-cysteine-glycineNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot Available Detailed Intervention Studies
Glucoerucin Erucin-N-acetyl-cysteineNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot Available Detailed Intervention Studies
Broccoli and mustard glucosinolates GlucoerucinNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC12H23NO9S3421.053494847 Detailed Intervention Studies

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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