glucocochlearin(1-) (Q27106754)

Glucocochlearin (English)

5 October 2016

chemical formula

C₁₁H₂₀NO₉S₂⁻

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

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

1 reference

Glucocochlearin (English)

5 October 2016

isomeric SMILES

CCC(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

Glucocochlearin (English)

InChI=1S/C11H21NO9S2/c1-3-5(2)10(12-21-23(17,18)19)22-11-9(16)8(15)7(14)6(4-13)20-11/h5-9,11,13-16H,3-4H2,1-2H3,(H,17,18,19)/p-1/b12-10-/t5?,6-,7-,8+,9-,11+/m1/s1

5 October 2016

Identifiers

InChI

1 reference

Glucocochlearin (English)

TUSWQPFNQXCPGB-ANPCENJRSA-M

5 October 2016

InChIKey

2 references

Glucocochlearin (English)

5 October 2016

stated in

ChEBI release 2020-09-01

1 reference

glucocochlearin(1-) (English)

5 October 2016

2 references

Glucocochlearin (English)

matched by identifier from

5 October 2016

InChIKey

TUSWQPFNQXCPGB-ANPCENJRSA-M

ChEBI ID

5402

mapping relation type

2 references

glucocochlearin(1-) (English)

matched by identifier from

5 October 2016

International Chemical Identifier

InChI

InChI=1S/C11H21NO9S2/c1-3-5(2)10(12-21-23(17,18)19)22-11-9(16)8(15)7(14)6(4-13)20-11/h5-9,11,13-16H,3-4H2,1-2H3,(H,17,18,19)/p-1/b12-10-/t5?,6-,7-,8+,9-,11+/m1/s1

1 reference

0 references

DSSTOX compound identifier

0 references

1 reference

glucocochlearin(1-) (English)

5 October 2016

1 reference

glucocochlearin(1-) (English)