glucocapparin(1-) (Q27106751)

Glucocapparin (English)

5 October 2016

chemical formula

C₈H₁₄NO₉S₂⁻

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

CC(=NOS(=O)(=O)[O-])SC1C(C(C(C(O1)CO)O)O)O

1 reference

Glucocapparin (English)

5 October 2016

isomeric SMILES

C/C(=N/OS(=O)(=O)[O-])/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

1 reference

Glucocapparin (English)

InChI=1S/C8H15NO9S2/c1-3(9-18-20(14,15)16)19-8-7(13)6(12)5(11)4(2-10)17-8/h4-8,10-13H,2H2,1H3,(H,14,15,16)/p-1/b9-3-/t4-,5-,6+,7-,8+/m1/s1

5 October 2016

Identifiers

InChI

1 reference

Glucocapparin (English)

UBTOEGCOMHAXGV-VECAIYLJSA-M

5 October 2016

InChIKey

2 references

Glucocapparin (English)

5 October 2016

stated in

ChEBI release 2020-09-01

1 reference

glucocapparin(1-) (English)

5 October 2016

2 references

Glucocapparin (English)

matched by identifier from

5 October 2016

InChIKey

UBTOEGCOMHAXGV-VECAIYLJSA-M

ChEBI ID

5399

mapping relation type

2 references

glucocapparin(1-) (English)

matched by identifier from

5 October 2016

International Chemical Identifier

InChI

InChI=1S/C8H15NO9S2/c1-3(9-18-20(14,15)16)19-8-7(13)6(12)5(11)4(2-10)17-8/h4-8,10-13H,2H2,1H3,(H,14,15,16)/p-1/b9-3-/t4-,5-,6+,7-,8+/m1/s1

1 reference

0 references

DSSTOX compound identifier

DTXCID301392053

0 references

Human Metabolome Database ID

0 references

0 references

1 reference

glucocapparin(1-) (English)