Sec-butylglucosinolate
PubChem CID: 20843350
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| Compound Synonyms | sec-butylglucosinolate, glucocochlearin(1-), [(Z)-[2-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbutylidene]amino] sulfate, 1-methylpropylglucosinolate, CHEBI:5402, 1-S-[(1Z)-2-methyl-N-(sulfonatooxy)butanimidoyl]-1-thio-beta-D-glucopyranose |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 203.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Inchi Key | TUSWQPFNQXCPGB-ANPCENJRSA-M |
| Fcsp3 | 0.9090909090909092 |
| Rotatable Bond Count | 6.0 |
| Heavy Atom Count | 23.0 |
| Compound Name | Sec-butylglucosinolate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 374.058 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 374.058 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 493.0 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 374.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(Z)-[2-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbutylidene]amino] sulfate |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Prediction Hob | 1.0 |
| Esol | -1.4410606000000004 |
| Inchi | InChI=1S/C11H21NO9S2/c1-3-5(2)10(12-21-23(17,18)19)22-11-9(16)8(15)7(14)6(4-13)20-11/h5-9,11,13-16H,3-4H2,1-2H3,(H,17,18,19)/p-1/b12-10-/t5?,6-,7-,8+,9-,11+/m1/s1 |
| Smiles | CCC(C)/C(=N/OS(=O)(=O)[O-])/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O |
| Xlogp | -0.5 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C11H20NO9S2- |
- 1. Outgoing r'ship
FOUND_INto/from Armoracia Rusticana (Plant) Rel Props:Source_db:cmaup_ingredients