Glucoiberin
PubChem CID: 9548622
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| Compound Synonyms | Glucoiberin, 554-88-1, 46V6R5SR5V, 3-(methylsulfinyl)propyl glucosinolate, UNII-46V6R5SR5V, 3-(Methylsulfinyl)propylglucosinolate, beta-D-Glucopyranose, 1-thio-, 1-(4-(methylsulfinyl)-N-(sulfooxy)butanimidate), 3-(methylsulfinyl)propyl-glucosinolate, [(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-4-methylsulfinyl-N-sulfooxybutanimidothioate, CHEBI:5406, 3-methylsulfinylpropylglucosinolate, 3-methylsulfinylpropyl glucosinolate, DTXSID30970747, ((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl) (1E)-4-methylsulfinyl-N-sulfooxybutanimidothioate, GLUCOIBERIN(RG), 1-S-(4-(methylsulfinyl)-N-(sulfonatooxy)butanimidoyl)-1-thio-beta-D-glucopyranose, 1-S-[4-(methylsulfinyl)-N-(sulfonatooxy)butanimidoyl]-1-thio-beta-D-glucopyranose, Glucoiberin , HPLC Grade, .BETA.-D-GLUCOPYRANOSE, 1-THIO-, 1-(4-(METHYLSULFINYL)-N-(SULFOOXY)BUTANIMIDATE), DTXCID901398273, MFCD09752807, 27303-31-7 |
|---|---|
| Topological Polar Surface Area | 236.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 577.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-4-methylsulfinyl-N-sulfooxybutanimidothioate |
| Prediction Hob | 0.0 |
| Class | Organooxygen compounds |
| Xlogp | -2.4 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbohydrates and carbohydrate conjugates |
| Molecular Formula | C11H21NO10S3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PHYYADMVYQURSX-WWFIZPDBSA-N |
| Fcsp3 | 0.9090909090909092 |
| Logs | -0.02 |
| Rotatable Bond Count | 9.0 |
| State | Solid |
| Logd | -2.048 |
| Synonyms | 3-(Methylsulfinyl)propyl glucosinolate, 3-Methylsulfinylpropyl glucosinolate, Glucoiberin |
| Compound Name | Glucoiberin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 423.033 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 423.033 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 423.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Esol | -0.34071940000000045 |
| Inchi | InChI=1S/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)/b12-7+/t6-,8-,9+,10-,11+,24?/m1/s1 |
| Smiles | CS(=O)CCC/C(=N\OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Alkylglucosinolates |
- 1. Outgoing r'ship
FOUND_INto/from Armoracia Rusticana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Croton Tiglium (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Gardenia Jasminoides (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Iberis Amara (Plant) Rel Props:Source_db:cmaup_ingredients