Glucoerysolin
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
Structure for Glucoerysolin
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
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