Summary

IMPPAT Phytochemical identifier: IMPHY007149

Phytochemical name: [[2-(4-hydroxy-1H-indol-3-yl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethylidene]amino] sulfate

Synonymous chemical names:
4-hydroxyglucobrassicin

External chemical identifiers:
CID:656560, ChEBI:62724

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](SC(=NOS(=O)(=O)[O-])Cc2c[nH]c3c2c(O)ccc3)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C16H20N2O10S2/c19-6-10-13(21)14(22)15(23)16(27-10)29-11(18-28-30(24,25)26)4-7-5-17-8-2-1-3-9(20)12(7)8/h1-3,5,10,13-17,19-23H,4,6H2,(H,24,25,26)/p-1/t10-,13-,14+,15-,16+/m1/s1

InChIKey:
CSMYCLLHRFFFLG-IRHMCKRBSA-M

DeepSMILES:
OC[C@H]O[C@@H]SC=NOS=O)=O)[O-]))))Ccc[nH]cc5cO)ccc6))))))))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
N=C(Cc1c[nH]c2ccccc12)SC1CCCCO1

Scaffold Graph/Node level:
NC(CC1CNC2CCCCC12)SC1CCCCO1

Scaffold Graph level:
CC(CC1CCCCC1)CC1CCC2CCCCC21

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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: 0.708

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Chemical structure download