Glucobrassicin
precursor
Showing entry for Glucobrassicin
Identification
- PhytoHub ID
- PHUB000801
- Name
- Glucobrassicin
- Systematic Name
- Not Available
- Synonyms
- 3-Indolylmethyl glucosinolate
- Indol-3-ylmethyl glucosinolate
- CAS Number
- Not Available
- Average Mass
- 447.45
- Monoisotopic Mass
- 447.053746128
- Chemical Formula
- C16H19N2O9S2
- IUPAC Name
- (E)-[2-(1H-indol-3-yl)-1-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino sulfate
- InChI Key
- DNDNWOWHUWNBCK-ZGPOAVSLNA-M
- InChI Identifier
InChI=1/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/p-1/b18-12+/t11?,13-,14+,15?,16+/s2
- SMILES
OCC1O[[email protected]@H](S\C(CC2=CNC3=C2C=CC=C3)=N\OS([O-])(=O)=O)C(O)[[email protected]@H](O)[[email protected]@H]1O
- Structure
Structure for Glucobrassicin
Calculated Properties
- Solubility (ALOGPS)
- 2.51e+00 g/l
- LogS (ALOGPS)
- -2.27
- LogP (ALOGPS)
- -0.15
- Hydrogen Acceptors
- 9
- Hydrogen Donors
- 5
- Rotatable Bond Count
- 7
- Polar Surface Area
- 184.73
- Refractivity
- 100.11179999999997
- Polarizability
- 42.04494983421696
- Formal Charge
- -1
- Physiological Charge
- -1
- pKa (strongest basic)
- -0.2947593080283381
- pKa (strongest acidic)
- -3.434571872015419
- 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 Precursor
- 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 | |
| Capers | Herbs and Spices | Publications | Show | |
| Cauliflower | Vegetables, Cabbages | Publications | Show | |
| Kale | Vegetables, Cabbages | Publications | Show | |
| Mustard | Condiments and seasonings | Publications | Show | |
| Radish | Vegetables, Root vegetables | Publications | Show | |
| Swede (Rutabaga) | Vegetables, Root vegetables | Publications | Show | |
| Turnip | Vegetables, Root vegetables | Publications | Show |
Metabolism
No metabolism information available
Inter-Individual Variations Metabolism
No data on inter-individual variations available