Glucocheirolin
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
Structure for Glucocheirolin
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
External Links
No external links
Taxonomy as Food Phytochemical
- Family
- N-containing compounds
- Class
- Glucosinolates
- Sub-class
- Not Available
Spectra from Online Resources
No spectra information available
Spectra from Phytohub
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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