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| CAS No.: | 21414-41-5 |
| Molecular Formula | C₁₂H₂₃NO₁₀S₃ |
| Molecular Weight | 437.5g/mol |
| Purity | HPLC>98% |
| Chemical Family | Aliphatics |
IUPAC Name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-5-methylsulfinyl-N-sulfooxypentanimidothioate
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
InChIKey: GMMLNKINDDUDCF-RFOBZYEESA-N
Canonical SMILES: CS(=O)CCCCC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O
Isomeric SMILES: CS(=O)CCCC/C(=NOS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
Synonyms: Glucoraphanin; 21414-41-5; Glucorafanin; 4-methylsulfinylbutyl glucosinolate; Sulforaphane glucosinolate; CCRIS 9055; [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-5-methylsulfinyl-N-sulfooxypentanimidothioate; Glucoraphani potassium salt; …
Botanical Source: Brassica oleracea L.var.italic Planch.
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