Summary

IMPPAT Phytochemical identifier: IMPHY005522

Phytochemical name: 2-Methylpropylglucosinolate

Synonymous chemical names:
2-methylpropyl glucosinolate

External chemical identifiers:
CID:20843367, ChEBI:36447

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](S/C(=NOS(=O)(=O)[O-])/CC(C)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C11H21NO9S2/c1-5(2)3-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(4-13)20-11/h5-6,8-11,13-16H,3-4H2,1-2H3,(H,17,18,19)/p-1/b12-7-/t6-,8-,9+,10-,11+/m1/s1

InChIKey:
SKLKAEFXBVWMJP-IIPHORNXSA-M

DeepSMILES:
OC[C@H]O[C@@H]S/C=NOS=O)=O)[O-]))))/CCC)C)))))[C@@H][C@H][C@@H]6O))O))O

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: 0.785

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Chemical structure download