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Also known as: 61177-44-4, Lithium clavulanate, Clavulanate (lithium), Lithium (2r,5r,z)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate, Lithium;(2r,3z,5r)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate, Chembl9306

Molecular Formula

C₈H₈LiNO₅

Molecular Weight

205.1 g/mol

InChI Key

JMRXTGCDVQLAFM-JSYANWSFSA-M

1 2D Structure

Lithium Clavulanate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

lithium;(2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate

2.1.2 InChI

InChI=1S/C8H9NO5.Li/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4;/h1,6-7,10H,2-3H2,(H,12,13);/q;+1/p-1/b4-1-;/t6-,7-;/m1./s1

2.1.3 InChI Key

JMRXTGCDVQLAFM-JSYANWSFSA-M

2.1.4 Canonical SMILES

[Li+].C1C2N(C1=O)C(C(=CCO)O2)C(=O)[O-]

2.1.5 Isomeric SMILES

[Li+].C1[C@@H]2N(C1=O)[C@H](/C(=C/CO)/O2)C(=O)[O-]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 61177-44-4

2. Lithium Clavulanate

3. Clavulanate (lithium)

4. Lithium (2r,5r,z)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate

5. Lithium;(2r,3z,5r)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate

6. Chembl9306

7. Ncgc00096009-01

8. Lithium Clavulanoate

9. Einecs 262-639-3

10. Dsstox_cid_26012

11. Dsstox_rid_81288

12. Dsstox_gsid_46012

13. Dtxsid0046012

14. Hy-a0256b

15. Tox21_111547

16. Akos024258636

17. Lithium (2r-(2alpha,3(z),5alpha))-3-(2-hydroxyethylidene)-4-oxa-7-oxo-1-azabicyclo(3.2.0)heptane-2-carboxylate

18. Ms-20826

19. Cas-61177-44-4

20. Cs-0103016

21. C-6661

22. C16078

23. A923973

24. Clavulanate Lithium Salt, Antibiotic For Culture Media Use Only

25. Lithium(2r,5r,z)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate

2.3 Create Date

2008-02-05

3 Chemical and Physical Properties

Molecular Formula	C₈H₈LiNO₅
Molecular Weight	205.1 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	205.05625079 g/mol
Monoisotopic Mass	205.05625079 g/mol
Topological Polar Surface Area	89.9 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	329
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

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