Summary

IMPPAT Phytochemical identifier: IMPHY005523

Phytochemical name: 1-S-[(1Z)-3-methyl-N-(sulfonatooxy)pentanimidoyl]-1-thio-beta-D-glucopyranose

Synonymous chemical names:
2-methyl-butyl-glucosinolate

External chemical identifiers:
CID:20843363, ChEBI:36449

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Chemical structure information

SMILES:
CCC(C/C(=N/OS(=O)(=O)[O-])/S[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C

InChI:
InChI=1S/C12H23NO9S2/c1-3-6(2)4-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(5-14)21-12/h6-7,9-12,14-17H,3-5H2,1-2H3,(H,18,19,20)/p-1/b13-8-/t6?,7-,9-,10+,11-,12+/m1/s1

InChIKey:
SPOQDEMWLUGCEW-VCAXDSDXSA-M

DeepSMILES:
CCCC/C=N/OS=O)=O)[O-]))))/S[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))C

Functional groups:
C/C(=N/OS(=O)(=O)[O-])S[C@@H](C)OC, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCOCC1

Scaffold Graph/Node level:
C1CCOCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbohydrates and carbohydrate conjugates

NP Classifier Biosynthetic pathway: Amino acids and Peptides

NP Classifier Superclass: Amino acid glycosides

NP Classifier Class: Glucosinolates

NP-Likeness score: 0.878

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Chemical structure download