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zinc;2-aminoacetate;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate

PubChem CID
44207877
Structure
zinc;2-aminoacetate;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate_small.png
Molecular Formula
Synonyms
SCHEMBL1070310
Molecular Weight
334.6 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2009-09-28
  • Modify:
    2024-12-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
zinc;2-aminoacetate;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate.png

1.2 3D Status

Conformer generation is disallowed since MMFF94s unsupported element, mixture or salt

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

zinc;2-aminoacetate;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C6H12O7.C2H5NO2.Zn/c7-1-2(8)3(9)4(10)5(11)6(12)13;3-1-2(4)5;/h2-5,7-11H,1H2,(H,12,13);1,3H2,(H,4,5);/q;;+2/p-2/t2-,3-,4+,5-;;/m1../s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

CNGPNPGJSFJRHN-ZBHRUSISSA-L
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O.C(C(=O)[O-])N.[Zn+2]
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)

2.2 Molecular Formula

C8H15NO9Zn
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
334.6 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
6
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
10
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
4
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
333.003823 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
333.003823 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
207Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
19
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
202
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
4
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
3
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2009.07.23)

5 Patents

5.1 Depositor-Supplied Patent Identifiers

6 Information Sources

CONTENTS