Glucoalyssin
precursor
Showing entry for Glucoalyssin
Identification
- PhytoHub ID
- PHUB000798
- Name
- Glucoalyssin
- Systematic Name
- 5-Methylsulfinylpentyl-glucosinolate
- Synonyms
- 1-S-[(1Z)-6-(Methylsulfinyl)-N-(sulfooxy)hexanimidoyl]-1-thio-beta-D-glucopyranose
- 5-(Methylsulfinyl)pentylglucosinolate
- 5-Methylsulfinylpentyl glucosinolate
- CAS Number
- Not Available
- Average Mass
- 450.51
- Monoisotopic Mass
- 450.056783079
- Chemical Formula
- C13H24NO10S3
- IUPAC Name
- (3S,4S,6S)-2-(hydroxymethyl)-6-{[(1E)-6-methanesulfinyl-1-[(sulfonatooxy)imino]hexyl]sulfanyl}oxane-3,4,5-triol
- InChI Key
- HUCGRJSHMZWRQQ-GCBKASSNSA-M
- InChI Identifier
InChI=1S/C13H25NO10S3/c1-26(19)6-4-2-3-5-9(14-24-27(20,21)22)25-13-12(18)11(17)10(16)8(7-15)23-13/h8,10-13,15-18H,2-7H2,1H3,(H,20,21,22)/p-1/b14-9+/t8?,10-,11+,12?,13+,26?/m1/s1
- SMILES
CS(=O)CCCCC\C(S[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)=N/OS([O-])(=O)=O
- Structure
Structure for Glucoalyssin
Calculated Properties
- Solubility (ALOGPS)
- 1.62e+01 g/l
- LogS (ALOGPS)
- -1.46
- LogP (ALOGPS)
- -0.70
- Hydrogen Acceptors
- 10
- Hydrogen Donors
- 4
- Rotatable Bond Count
- 11
- Polar Surface Area
- 186.00999999999996
- Refractivity
- 97.0983
- Polarizability
- 42.98827043976713
- Formal Charge
- -1
- Physiological Charge
- -1
- pKa (strongest basic)
- -0.37943718192965625
- pKa (strongest acidic)
- -3.604369580815352
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- 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 Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Broccoli | Vegetables, Cabbages | Publications | Show | |
| Capers | Herbs and Spices | Publications | Show | |
| pak-choi | Vegetables, Cabbages | Publications | Show | |
| Swede (Rutabaga) | Vegetables, Root vegetables | Publications | Show | |
| Turnip | Vegetables, Root vegetables | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
| Food Phytochemical | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Broccoli and mustard glucosinolates | Glucoalyssin | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | C13H24NO10S3 | 450.056783079 | Detailed Intervention Studies |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|