4-Methoxyglucobrassicin
precursor
Showing entry for 4-Methoxyglucobrassicin
Identification
- PhytoHub ID
- PHUB000797
- Name
- 4-Methoxyglucobrassicin
- Systematic Name
- Not Available
- Synonyms
- 4-Methoxyindol-3-ylmethyl glucosinolate
- CAS Number
- Not Available
- Average Mass
- 477.48
- Monoisotopic Mass
- 477.064310812
- Chemical Formula
- C17H21N2O10S2
- IUPAC Name
- (E)-[2-(4-methoxy-1H-indol-3-yl)-1-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino sulfate
- InChI Key
- IIAGSABLXRZUSE-BIOOECCINA-M
- InChI Identifier
InChI=1/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/p-1/b19-12+/t11?,14-,15+,16?,17+/s2
- SMILES
COC1=CC=CC2=C1C(C\C(S[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)=N/OS([O-])(=O)=O)=CN2
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 2.14e+00 g/l
- LogS (ALOGPS)
- -2.37
- LogP (ALOGPS)
- -0.09
- Hydrogen Acceptors
- 10
- Hydrogen Donors
- 5
- Rotatable Bond Count
- 8
- Polar Surface Area
- 193.95999999999998
- Refractivity
- 106.57499999999999
- Polarizability
- 44.82850907423841
- Formal Charge
- -1
- Physiological Charge
- -1
- pKa (strongest basic)
- -0.3666320891423397
- pKa (strongest acidic)
- -3.5624803275326777
- Number of Rings
- 3
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- Yes
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
Food Sources
Name | Group | |||
---|---|---|---|---|
Broccoli | Vegetables, Cabbages | Publications | Show | |
Brussel sprouts | Vegetables, Cabbages | Publications | Show | |
Cabbage, red | Vegetables, Cabbages | Publications | Show | |
Cabbage, White | Vegetables, Cabbages | Publications | Show | |
Cauliflower | Vegetables, Cabbages | Publications | Show | |
Kale | Vegetables, Cabbages | Publications | Show | |
pak-choi | Vegetables, Cabbages | Publications | Show | |
Swede (Rutabaga) | Vegetables, Root vegetables | Publications | Show | |
Turnip | Vegetables, Root vegetables | Publications | Show | |
Watercress | Vegetables, Leaf 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 | 4-Methoxyglucobrassicin | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | C17H21N2O10S2 | 477.064310812 | Detailed Intervention Studies |
Inter-Individual Variations in Metabolism
Food Phytochemical | Metabolite | Effect | Value |
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