Glucoiberin
precursor
Showing entry for Glucoiberin
Identification
- PhytoHub ID
- PHUB000807
- Name
- Glucoiberin
- Systematic Name
- Not Available
- Synonyms
- 3-(Methylsulfinyl)propylglucosinolate
- 3-Methylsulfinylpropyl glucosinolate
- CAS Number
- 554-88-1
- Average Mass
- 422.46
- Monoisotopic Mass
- 422.02548295
- Chemical Formula
- C11H20NO10S3
- IUPAC Name
- (3S,4S,6S)-2-(hydroxymethyl)-6-{[(1E)-4-methanesulfinyl-1-[(sulfonatooxy)imino]butyl]sulfanyl}oxane-3,4,5-triol
- InChI Key
- PHYYADMVYQURSX-XJIPRUHYNA-M
- InChI Identifier
InChI=1/C11H21NO10S3/c1-24(17)4-2-3-7(12-22-25(18,19)20)23-11-10(16)9(15)8(14)6(5-13)21-11/h6,8-11,13-16H,2-5H2,1H3,(H,18,19,20)/p-1/b12-7+/t6?,8-,9+,10?,11+,24?/s2
- SMILES
CS(=O)CCC\C(S[[email protected]@H]1OC(CO)[[email protected]@H](O)[[email protected]](O)C1O)=N/OS([O-])(=O)=O
- Structure
Structure for Glucoiberin
Calculated Properties
- Solubility (ALOGPS)
- 3.92e+01 g/l
- LogS (ALOGPS)
- -1.05
- LogP (ALOGPS)
- -1.18
- Hydrogen Acceptors
- 10
- Hydrogen Donors
- 4
- Rotatable Bond Count
- 9
- Polar Surface Area
- 186.00999999999996
- Refractivity
- 87.8963
- Polarizability
- 38.731064482391226
- Formal Charge
- -1
- Physiological Charge
- -1
- pKa (strongest basic)
- -0.5072423700546337
- pKa (strongest acidic)
- -3.679235365764975
- 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 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 | |
| Common cabbage | Vegetables, Cabbages | Publications | Show | |
| Kale | Vegetables, Cabbages | Publications | Show | |
| Kohlrabi | Vegetables, Root vegetables | Publications | Show | |
| Savoy cabbage | Vegetables, Cabbages | Publications | Show | |
| Turnip | Vegetables, Root vegetables | Publications | Show |
Metabolism
No metabolism information available
Inter-Individual Variations Metabolism
No data on inter-individual variations available