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

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

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