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

Food Sources

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

Back