precursor

Showing entry for Glucocheirolin

Identification

PhytoHub ID
PHUB000803
Name
Glucocheirolin
Systematic Name
3-Methylsulfonylpropyl-glucosinolate
Synonyms
  • 3-(Methylsulfonyl)propylglucosinolate
  • 3-Methylsulfonylpropyl glucosinolate
CAS Number
Not Available
Average Mass
438.46
Monoisotopic Mass
438.02039757
Chemical Formula
C11H20NO11S3
IUPAC Name
(3S,4S,6S)-2-(hydroxymethyl)-6-{[(1E)-4-methanesulfonyl-1-[(sulfonatooxy)imino]butyl]sulfanyl}oxane-3,4,5-triol
InChI Key
OFKKQTQFWWIRBD-JRIQBWFLSA-M
InChI Identifier
InChI=1S/C11H21NO11S3/c1-25(17,18)4-2-3-7(12-23-26(19,20)21)24-11-10(16)9(15)8(14)6(5-13)22-11/h6,8-11,13-16H,2-5H2,1H3,(H,19,20,21)/p-1/b12-7+/t6?,8-,9+,10?,11+/m1/s1
SMILES
CS(=O)(=O)CCC\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)
1.16e+01 g/l
LogS (ALOGPS)
-1.60
LogP (ALOGPS)
-1.18
Hydrogen Acceptors
11
Hydrogen Donors
4
Rotatable Bond Count
9
Polar Surface Area
203.07999999999996
Refractivity
87.64869999999998
Polarizability
39.34483296110705
Formal Charge
-1
Physiological Charge
-1
pKa (strongest basic)
-0.5647050686739864
pKa (strongest acidic)
-3.719097803911305
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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