glucocleomin(1-) (Q27106753)

1-S-[(1E)-3-Hydroxy-3-methyl-N-(sulfonatooxy)pentanimidoyl]-1-thio-beta-D-glucopyranose (English)

5 October 2016

chemical formula

C₁₂H₂₂NO₁₀S₂⁻

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

CCC(C)(CC(=NOS([O-])(=O)=O)SC1(C(C(C(C(CO)(O1)[H])(O)[H])(O)[H])(O)[H])[H])O

1 reference

glucocleomin(1-) (English)

5 October 2016

isomeric SMILES

CCC(C)(CC(=NOS([O-])(=O)=O)S[C@]1([C@@]([C@]([C@@]([C@@](CO)(O1)[H])(O)[H])(O)[H])(O)[H])[H])O

1 reference

glucocleomin(1-) (English)

InChI=1S/C12H23NO10S2/c1-3-12(2,18)4-7(13-23-25(19,20)21)24-11-10(17)9(16)8(15)6(5-14)22-11/h6,8-11,14-18H,3-5H2,1-2H3,(H,19,20,21)/p-1/t6-,8-,9+,10-,11+,12?/m1/s1

5 October 2016

Identifiers

InChI

1 reference

glucocleomin(1-) (English)

JEOJIKMFKHSAJU-IGHGXYNPSA-M

5 October 2016

InChIKey

2 references

glucocleomin(1-) (English)

5 October 2016

stated in

ChEBI release 2020-09-01

1 reference

glucocleomin(1-) (English)

5 October 2016

1 reference

matched by identifier from

1-S-[(1E)-3-Hydroxy-3-methyl-N-(sulfonatooxy)pentanimidoyl]-1-thio-beta-D-glucopyranose (English)

5 October 2016

2 references

26 December 2021

InChIKey

JEOJIKMFKHSAJU-IGHGXYNPSA-M

ChEBI ID

5401

mapping relation type

2 references

glucocleomin(1-) (English)

matched by identifier from

5 October 2016

International Chemical Identifier

InChI

InChI=1S/C12H23NO10S2/c1-3-12(2,18)4-7(13-23-25(19,20)21)24-11-10(17)9(16)8(15)6(5-14)22-11/h6,8-11,14-18H,3-5H2,1-2H3,(H,19,20,21)/p-1/t6-,8-,9+,10-,11+,12?/m1/s1

1 reference

0 references

DSSTOX compound identifier

DTXCID00365924

0 references

Human Metabolome Database ID

0 references

1 reference

glucocleomin(1-) (English)

5 October 2016

1 reference

glucocleomin(1-) (English)