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CID 22839122

PubChem CID
22839122
Structure
CID 22839122_small.png
Molecular Formula
Status
Non-live
Molecular Weight
504.41 g/mol
Dates
  • Create:
    2007-12-05

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 22839122.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

calcium;(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;hydrogen carbonate

2.1.2 InChI

InChI=1S/C12H22O11.2CH2O3.Ca/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12;2*2-1(3)4;/h4-11,13-20H,1-3H2;2*(H2,2,3,4);/q;;;+2/p-2/t4-,5-,6-,7-,8+,9-,10+,11-,12+;;;/m1.../s1

2.1.3 InChIKey

IFKMBBANHKZPDQ-VQNFKRBLSA-L

2.1.4 SMILES

C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)O)O)O.C(=O)(O)[O-].C(=O)(O)[O-].[Ca+2]

2.2 Molecular Formula

C14H24CaO17

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
504.41 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
10
Property Name
Hydrogen Bond Acceptor Count
Property Value
17
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
504.0639401 g/mol
Property Name
Monoisotopic Mass
Property Value
504.0639401 g/mol
Property Name
Topological Polar Surface Area
Property Value
310 A^2
Property Name
Heavy Atom Count
Property Value
32
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
420
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
9
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
4
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS