Summary

IMPPAT Phytochemical identifier: IMPHY008674

Phytochemical name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(4-hydroxyphenyl)-N-sulfooxyethanimidothioate

Synonymous chemical names:
sinalbin

External chemical identifiers:
CID:656568, ChEBI:9151

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](SC(=NOS(=O)(=O)O)Cc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C14H19NO10S2/c16-6-9-11(18)12(19)13(20)14(24-9)26-10(15-25-27(21,22)23)5-7-1-3-8(17)4-2-7/h1-4,9,11-14,16-20H,5-6H2,(H,21,22,23)/t9-,11-,12+,13-,14+/m1/s1

InChIKey:
WWBNBPSEKLOHJU-LPUQOGTASA-N

DeepSMILES:
OC[C@H]O[C@@H]SC=NOS=O)=O)O))))Ccccccc6))O))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CC(=NOS(=O)(=O)O)S[C@@H](C)OC, CO, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
N=C(Cc1ccccc1)SC1CCCCO1

Scaffold Graph/Node level:
NC(CC1CCCCC1)SC1CCCCO1

Scaffold Graph level:
CC(CC1CCCCC1)CC1CCCCC1

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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: 1.118

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Chemical structure download