precursor

Showing entry for Glucoberteroin

Identification

PhytoHub ID
PHUB000799
Name
Glucoberteroin
Systematic Name
5-Methylthiopentyl-glucosinolate
Synonyms
  • 5-(Methylthio)pentylglucosinolate
  • 5-Methylthiopentyl glucosinolate
CAS Number
Not Available
Average Mass
435.52
Monoisotopic Mass
435.069144911
Chemical Formula
C13H25NO9S3
IUPAC Name
{[(E)-[6-(methylsulfanyl)-1-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}hexylidene]amino]oxy}sulfonic acid
InChI Key
MEFPHTVXBPLRLX-VKSHFHBOSA-M
InChI Identifier
InChI=1S/C13H25NO9S3/c1-24-6-4-2-3-5-9(14-23-26(19,20)21)25-13-12(18)11(17)10(16)8(7-15)22-13/h8,10-13,15-18H,2-7H2,1H3,(H,19,20,21)/p-1/b14-9+/t8?,10-,11+,12?,13+/m1/s1
SMILES
CSCCCCC\C(S[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)=N/OS(O)(=O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
Not Available
LogS (ALOGPS)
Not Available
LogP (ALOGPS)
Not Available
Hydrogen Acceptors
9
Hydrogen Donors
5
Rotatable Bond Count
11
Polar Surface Area
166.10999999999999
Refractivity
96.46329999999999
Polarizability
42.79809546618146
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-0.1601477410294141
pKa (strongest acidic)
-3.475058076500252
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

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

NameGroup
HorseradishHerbs and Spices PublicationsShow
RadishVegetables, Root vegetables PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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