3-Methylthiopropylglucosinolate
PubChem CID: 20843347
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| Compound Synonyms | 3-methylthiopropylglucosinolate, glucoiberverin(1-), CHEBI:5407, CHEBI:136434, 1-S-[(1Z)-4-(methylsulfanyl)-N-(sulfonatooxy)butanimidoyl]-1-thio-beta-D-glucopyranose, [(Z)-[4-methylsulfanyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbutylidene]amino] sulfate |
|---|---|
| Topological Polar Surface Area | 228.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 496.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(Z)-[4-methylsulfanyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbutylidene]amino] sulfate |
| Prediction Hob | 0.0 |
| Xlogp | -1.0 |
| Molecular Formula | C11H20NO9S3- |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZCZCVJVUJGULMO-IIPHORNXSA-M |
| Fcsp3 | 0.9090909090909092 |
| Logs | -0.737 |
| Rotatable Bond Count | 8.0 |
| Logd | -1.082 |
| Compound Name | 3-Methylthiopropylglucosinolate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 406.03 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 406.03 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 406.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.2180760000000006 |
| Inchi | InChI=1S/C11H21NO9S3/c1-22-4-2-3-7(12-21-24(17,18)19)23-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/p-1/b12-7-/t6-,8-,9+,10-,11+/m1/s1 |
| Smiles | CSCCC/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 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Humifusa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Euphorbia Maculata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Isatis Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Persicaria Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients