sinigrin
Molecular Formula:
C10H16NO9S2-
InChI: InChI=1/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)/p-1/t5-,7-,8+,9-,10+/m1/s1/fC10H16NO9S2/q-1
InChIKey: InChIKey=PHZOWSSBXJXFOR-RLLWRJMMDQ
SMILES: OC[C@H]1O[C@@H](SC(CC=C)=NOS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O
CAS number 3952-98-5
Names:
allylglucosinolate
C08427
Sinigrin
sinigrin
(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-2-(hydroxymethyl)-6-(C-prop-2-enyl-N-sulfonatooxy-carbonimidoyl)sulfanyl-oxane
3952-98-5
Registries:
PubChem CID 656569
Beilstein =1407048
CAS 3952-98-5 (from NIST)
ChEBI 9162
Kegg C08427
PubChem ID 10622
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