precursor

Showing entry for Glucoerysolin

Identification

PhytoHub ID
PHUB000806
Name
Glucoerysolin
Systematic Name
4-Methylsulfonylbutyl-glucosinolate
Synonyms
  • 4-(Methylsulfonyl)butylglucosinolate
  • 4-Methylsulfonylbutyl glucosinolate
CAS Number
Not Available
Average Mass
452.48
Monoisotopic Mass
452.036047634
Chemical Formula
C12H22NO11S3
IUPAC Name
(3S,4S,6S)-2-(hydroxymethyl)-6-{[(1E)-5-methanesulfonyl-1-[(sulfonatooxy)imino]pentyl]sulfanyl}oxane-3,4,5-triol
InChI Key
WJMGSLJQEIYHOF-PDUPTSSGSA-M
InChI Identifier
InChI=1S/C12H23NO11S3/c1-26(18,19)5-3-2-4-8(13-24-27(20,21)22)25-12-11(17)10(16)9(15)7(6-14)23-12/h7,9-12,14-17H,2-6H2,1H3,(H,20,21,22)/p-1/b13-8+/t7?,9-,10+,11?,12+/m1/s1
SMILES
CS(=O)(=O)CCCC\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)
8.95e+00 g/l
LogS (ALOGPS)
-1.72
LogP (ALOGPS)
-1.02
Hydrogen Acceptors
11
Hydrogen Donors
4
Rotatable Bond Count
10
Polar Surface Area
203.07999999999996
Refractivity
92.24969999999998
Polarizability
41.537088508644416
Formal Charge
-1
Physiological Charge
-1
pKa (strongest basic)
-0.5002860223785482
pKa (strongest acidic)
-3.750536927664307
Number of Rings
1
Rule of Five
No
Bioavailability
No
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

No food source information available

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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