phenethylglucosinolate
Molecular Formula:
C15H20NO9S2-
InChI: InChI=1/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/p-1/t10-,12-,13+,14-,15+/m1/s1/fC15H20NO9S2/q-1
InChIKey: InChIKey=CKIJIGYDFNXSET-FVBUHXTFDB
SMILES: OC[C@H]1O[C@@H](SC(CCc2ccccc2)=NOS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O
CAS number 499-30-9
Names:
C08417
Gluconasturtiin
gluconasturtiin
phenethylglucosinolate
(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-2-(hydroxymethyl)-6-(C-phenethyl-N-sulfonatooxy-carbonimidoyl)sulfanyl-oxane
2-phenylethylglucosinolate
499-30-9
Registries:
PubChem CID 656554
Beilstein =3746836
CAS 499-30-9 (from NIST)
ChEBI 5413
Kegg C08417
PubChem ID 10613
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