Glucosinolates

Description:

Carbohydrate derivatives containing a N-(sulfooxy)ethenimidothioic acid derivative attached to the C1 carbon of glucose moiety.

Ancestors:

Organic compounds ⮕ Organic oxygen compounds ⮕ Organooxygen compounds ⮕ Carbohydrates and carbohydrate conjugates ⮕ Monosaccharides ⮕ Hexoses ⮕ Glucosinolates

sinigrin
IUPAC Name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-N-sulfooxybut-3-enimidothioate

SMILES: C=CC/C(=N\OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

InChIKey: PHZOWSSBXJXFOR-PTGZALFTSA-N

InChI: InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6+/t5-,7-,8+,9-,10+/m1/s1

Synonyms: Myronic acid | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-N-sulfooxybut-3-enimidothioate | S...
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Sinigrin Hydrate
- 10mM in DMSO
Cas Number: 3952-98-5 Compound CID: 23682211

Formula: C₁₀H₁₆NO₉S₂·K·xH₂O Molecular Weight: 397.46 (anhydrous basis)

IUPAC Name: potassium;[(E)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbut-3-enylideneamino] sulfate

SMILES: C=CCC(=NOS(=O)(=O)[O-])SC1C(C(C(C(O1)CO)O)O)O.[K+]

InChIKey: QKFAFSGJTMHRRY-OCFLFPRFSA-M

InChI: InChI=1S/C10H17NO9S2.K/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10;/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18);/q;+1/p-1/b11-6+;/t5-,7-,8+show more

Synonyms: Sinigrin|3952-98-5|Sinigrin potassium|Sinigrin potassium salt|(-)-Sinigrin hydrate|64550-88-5|SCHEMBL17239385|HY-N040...
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Sinigrin Hydrate
- ≥98%
Cas Number: 3952-98-5 Compound CID: 23682211

Formula: C₁₀H₁₆NO₉S₂·K·xH₂O Molecular Weight: 397.46 (anhydrous basis)

IUPAC Name: potassium;[(E)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbut-3-enylideneamino] sulfate

SMILES: C=CCC(=NOS(=O)(=O)[O-])SC1C(C(C(C(O1)CO)O)O)O.[K+]

InChIKey: QKFAFSGJTMHRRY-OCFLFPRFSA-M

InChI: InChI=1S/C10H17NO9S2.K/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10;/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18);/q;+1/p-1/b11-6+;/t5-,7-,8+show more

Synonyms: SCHEMBL17239385 | CCG-268622 | Sinigrin potassium salt | FS-7028 | (-)-Sinigrin hydrate | AC-34287 | HY-N0404 | Sinig...
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Glucoraphanin potassium salt
- ≥98%
Cas Number: 21414-41-5 Compound CID: 9548634

Formula: C₁₂H₂₃NO₁₀S₃ Molecular Weight: 437.51

IUPAC Name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-5-methylsulfinyl-N-sulfooxypentanimidothioate

SMILES: CS(=O)CCCCC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O

InChIKey: GMMLNKINDDUDCF-RFOBZYEESA-N

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+show more

Synonyms: CCRIS 9055 | RAA | 4-methylsulfinylbutyl glucosinolate | MFCD08460269 | SCHEMBL16653150 | DTXSID90894071 | A879116 | ...
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