Summary

IMPPAT Phytochemical identifier: IMPHY011527

Phytochemical name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z,2S)-2-methyl-N-sulfooxybutanimidothioate

Synonymous chemical names:
1-methylpropyl glucosinolate, glucocochlearin

External chemical identifiers:
CID:101406182, ZINC:ZINC000004097561

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Chemical structure information

SMILES:
CC[C@@H](/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/C11H21NO9S2/c1-3-5(2)10(12-21-23(17,18)19)22-11-9(16)8(15)7(14)6(4-13)20-11/h5-9,11,13-16H,3-4H2,1-2H3,(H,17,18,19)/b12-10-/t5-,6+,7+,8-,9+,11-/m0/s1

InChIKey:
TUSWQPFNQXCPGB-IVLJBPSDSA-N

DeepSMILES:
CC[C@@H]/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: 1.288

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Chemical structure download