Summary

IMPPAT Phytochemical identifier: IMPHY000407

Phytochemical name: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-sulfanylbutylsulfanyl)oxane-3,4,5-triol

Synonymous chemical names:
4-mercaptobutyl-glucosinolate

External chemical identifiers:
CID:101204867

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Chemical structure information

SMILES:
SCCCCS[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O

InChI:
InChI=1S/C10H20O5S2/c11-5-6-7(12)8(13)9(14)10(15-6)17-4-2-1-3-16/h6-14,16H,1-5H2/t6-,7-,8+,9-,10+/m1/s1

InChIKey:
KLCCXNQDUKUOBK-SPFKKGSWSA-N

DeepSMILES:
SCCCCS[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O

Functional groups:
CO, CS, CS[C@@H](C)OC

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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-Likeness score: 1.107

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Chemical structure download