precursor

Showing entry for Glucoiberverin

Identification

PhytoHub ID
PHUB000808
Name
Glucoiberverin
Systematic Name
3-Methylthiopropyl-glucosinolate
Synonyms
  • 3-(Methylthio)propylglucosinolate
  • 3-Methylthiopropyl glucosinolate
CAS Number
Not Available
Average Mass
407.47
Monoisotopic Mass
407.037844782
Chemical Formula
C11H21NO9S3
IUPAC Name
{[(E)-[4-(methylsulfanyl)-1-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}butylidene]amino]oxy}sulfonic acid
InChI Key
ZCZCVJVUJGULMO-JRIQBWFLSA-M
InChI Identifier
InChI=1S/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+/m1/s1
SMILES
CSCCC\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
9
Polar Surface Area
166.10999999999999
Refractivity
87.26129999999999
Polarizability
38.55443812505378
Formal Charge
0
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 Food Phytochemical

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

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

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

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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