Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID004872

Phytochemical name: Glucoraphanin(1-)

Synonymous chemical names:
glucoraphanin

External chemical identifiers:
CID:CID_9548633

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Chemical structure information

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

InChI:
InChI=1S/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/p-1/b13-8+/t7-,9-,10+,11-,12+,25?/m1/s1

InChIKey:
GMMLNKINDDUDCF-RFOBZYEESA-M

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

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

Link to spectral information:
MSBNK-MPI_for_Chemical_Ecology-CE000349, MSBNK-MPI_for_Chemical_Ecology-CE000366, MSBNK-MPI_for_Chemical_Ecology-CE000365, MSBNK-MPI_for_Chemical_Ecology-CE000364, MSBNK-MPI_for_Chemical_Ecology-CE000363, MSBNK-MPI_for_Chemical_Ecology-CE000362, MSBNK-MPI_for_Chemical_Ecology-CE000361, MSBNK-MPI_for_Chemical_Ecology-CE000360, MSBNK-MPI_for_Chemical_Ecology-CE000358, MSBNK-MPI_for_Chemical_Ecology-CE000359, MSBNK-MPI_for_Chemical_Ecology-CE000356, MSBNK-MPI_for_Chemical_Ecology-CE000355, MSBNK-MPI_for_Chemical_Ecology-CE000354, MSBNK-MPI_for_Chemical_Ecology-CE000353, MSBNK-MPI_for_Chemical_Ecology-CE000352, MSBNK-MPI_for_Chemical_Ecology-CE000351, MSBNK-MPI_for_Chemical_Ecology-CE000350, MSBNK-MPI_for_Chemical_Ecology-CE000357

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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: 0.875

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Chemical structure download