Summary

IMPPAT Phytochemical identifier: IMPHY001205

Phytochemical name: potassium;[(Z)-[4-methylsulfonyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbutylidene]amino] sulfate

Synonymous chemical names:
glucocheironin

External chemical identifiers:
CID:102269191

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](S/C(=NOS(=O)(=O)[O-])/CCCS(=O)(=O)C)[C@@H]([C@H]([C@@H]1O)O)O.[K+]

InChI:
InChI=1S/C11H21NO11S3.K/c1-25(17,18)4-2-3-7(12-23-26(19,20)21)24-11-10(16)9(15)8(14)6(5-13)22-11;/h6,8-11,13-16H,2-5H2,1H3,(H,19,20,21);/q;+1/p-1/b12-7-;/t6-,8-,9+,10-,11+;/m1./s1

InChIKey:
VANCNMMZVVUJJN-MMKZBNFLSA-M

DeepSMILES:
OC[C@H]O[C@@H]S/C=NOS=O)=O)[O-]))))/CCCS=O)=O)C)))))))[C@@H][C@H][C@@H]6O))O))O.[K+]

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

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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: 0.435

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Chemical structure download