Glucoerucin
precursor
Showing entry for Glucoerucin
Identification
- PhytoHub ID
- PHUB000805
- Name
- Glucoerucin
- Systematic Name
- 4-Methylthiobutyl-glucosinolate
- Synonyms
- 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 5-methylsulfanyl-N-sulfooxypentanimidothioate
- 4-(Methylthio)butylglucosinolate
- 4-Methylthiobutyl glucosinolate
- CAS Number
- Not Available
- Average Mass
- 421.49
- Monoisotopic Mass
- 421.053494847
- Chemical Formula
- C12H23NO9S3
- IUPAC Name
- {[(E)-[5-(methylsulfanyl)-1-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pentylidene]amino]oxy}sulfonic acid
- InChI Key
- GKUMMDFLKGFCKH-PDUPTSSGSA-M
- InChI Identifier
InChI=1S/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/p-1/b13-8+/t7?,9-,10+,11?,12+/m1/s1
- SMILES
CSCCCC\C(S[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)=N/OS(O)(=O)=O
- Structure
Structure for Glucoerucin
Calculated Properties
- Solubility (ALOGPS)
- Not Available
- LogS (ALOGPS)
- Not Available
- LogP (ALOGPS)
- Not Available
- Hydrogen Acceptors
- 9
- Hydrogen Donors
- 5
- Rotatable Bond Count
- 10
- Polar Surface Area
- 166.10999999999999
- Refractivity
- 91.86229999999999
- Polarizability
- 40.65746642503862
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -0.21811535657922246
- pKa (strongest acidic)
- -3.544322143918647
- 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 | |
|---|---|---|---|---|---|---|
| LC-MS/MS | ESI- LC-Q-TOF/MS | Negative | low | View Spectrum | (74.9939,0.559);(79.9601,0.147);(95.9546,0.64);(96.9622,0.999);(420.0457,0.814);(420.561,0.078) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Radish | Vegetables, Root vegetables | Publications | Show | |
| Rocket salad | Vegetables, Leaf vegetables | Publications | Show | |
| Swede (Rutabaga) | 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 | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Glucoerucin | Erucin-glutathione | human | plasma, urine | Not Available | Not Available | Not Available | Not Available | Detailed Intervention Studies | |||||
| Glucoerucin | Erucin-cysteine | human | plasma, urine | Not Available | Not Available | Not Available | Not Available | Detailed Intervention Studies | |||||
| Glucoerucin | Erucin-cysteine-glycine | human | plasma, urine | Not Available | Not Available | Not Available | Not Available | Detailed Intervention Studies | |||||
| Glucoerucin | Erucin-N-acetyl-cysteine | human | plasma, urine | Not Available | Not Available | Not Available | Not Available | Detailed Intervention Studies | |||||
| Broccoli and mustard glucosinolates | Glucoerucin | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | C12H23NO9S3 | 421.053494847 | Detailed Intervention Studies |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|