CID 6602383
PubChem CID: 6602383
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| Compound Synonyms | Glucoraphanin, 21414-41-5, [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-5-methylsulfinyl-N-sulfooxypentanimidothioate, 4-methylsulfinylbutyl glucosinolate, Sulforaphane glucosinolate, CHEBI:79311, DTXSID90894071, SCHEMBL362015, 1-S-[(1Z)-5-(methylsulfinyl)-N-(sulfooxy)pentanimidoyl]-1-thio-beta-D-glucopyranose, beta-D-Glucopyranose, 1-thio-, 1-(5-(methylsulfinyl)-N-(sulfooxy)pentanimidate), GMMLNKINDDUDCF-RFOBZYEESA-N, [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-5-methylsulfinyl-N-sulfooxypentanimidothioate, 4-(methylsulfinyl)butyl glucosinolate, AKOS025117266, AS-78020, FG159554, (((5-(Methylsulfinyl)-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)thio)pentylidene)amino)oxy)sulfonic acid, (E)-5-(methylsulfinyl)-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-ylthio)pentylideneaminooxysulfonic acid |
|---|---|
| Topological Polar Surface Area | 236.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 593.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;npass_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] (1Z)-5-methylsulfinyl-N-sulfooxypentanimidothioate |
| Prediction Hob | 0.0 |
| Class | Organooxygen compounds |
| Xlogp | -2.1 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbohydrates and carbohydrate conjugates |
| Molecular Formula | C12H23NO10S3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GMMLNKINDDUDCF-BYNGITTOSA-N |
| Fcsp3 | 0.9166666666666666 |
| Logs | -0.138 |
| Rotatable Bond Count | 10.0 |
| Logd | -1.884 |
| Synonyms | 4-Methylsulfinylbutyl glucosinolate, 4-Methylsulfinylbutyl glucosinolic acid, 4-Methylsulphinylbutyl glucosinolate, 4-Methylsulphinylbutyl glucosinolic acid, beta-D-Glucopyranose, 1-thio-, 1-(5-(methylsulfinyl)-N-(sulfooxy)pentanimidate), Glucorafanin, Sulforaphane glucosinolate, Glucoraphanin |
| Compound Name | CID 6602383 |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 437.048 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 437.048 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 437.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Esol | -0.5884868000000011 |
| Inchi | InChI=1S/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/b13-8-/t7-,9-,10+,11-,12+,25?/m1/s1 |
| Smiles | CS(=O)CCCC/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 Phytolacca Acinosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Phytolacca Americana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Raphanus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all