Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID003634

Phytochemical name: Phenethyl glucosinolate potassium salt

Synonymous chemical names:
gluconasturtiin, 2-phenethylglucosinolate

External chemical identifiers:
CID:CID_9548618, ZINC:ZINC000013546741, SureChEMBL:SCHEMBL887122

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](S/C(=N/OS(=O)(=O)O)/CCc2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/b16-11+/t10-,12-,13+,14-,15+/m1/s1

InChIKey:
CKIJIGYDFNXSET-MFIRQCQASA-N

DeepSMILES:
OC[C@H]O[C@@H]S/C=N/OS=O)=O)O))))/CCcccccc6))))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, C/C(=N\OS(=O)(=O)O)S[C@@H](C)OC

Link to spectral information:
MSBNK-RIKEN_ReSpect-PS107912, MSBNK-RIKEN_ReSpect-PS107911, MSBNK-RIKEN_ReSpect-PS107909, MSBNK-RIKEN_ReSpect-PS107910, MSBNK-RIKEN_ReSpect-PS107907, MSBNK-RIKEN-PR100886, MSBNK-RIKEN-PR100433, MSBNK-RIKEN_ReSpect-PS107908

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
N=C(CCc1ccccc1)SC1CCCCO1

Scaffold Graph/Node level:
NC(CCC1CCCCC1)SC1CCCCO1

Scaffold Graph level:
CC(CCC1CCCCC1)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: 0.986

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Chemical structure download