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CID 21294378

PubChem CID
21294378
Structure
CID 21294378_small.png
Molecular Formula
Status
Non-live
Molecular Weight
373.24 g/mol
Dates
  • Create:
    2007-12-05

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 21294378.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2,3-dihydroxybutanedioate;2,3,4,5,6,7-hexahydroxyheptanoate

2.1.2 InChI

InChI=1S/C7H14O8.C4H6O6/c8-1-2(9)3(10)4(11)5(12)6(13)7(14)15;5-1(3(7)8)2(6)4(9)10/h2-6,8-13H,1H2,(H,14,15);1-2,5-6H,(H,7,8)(H,9,10)/p-3

2.1.3 InChIKey

HQMMBTZYRODMAX-UHFFFAOYSA-K

2.1.4 SMILES

C(C(C(C(C(C(C(=O)[O-])O)O)O)O)O)O.C(C(C(=O)[O-])O)(C(=O)[O-])O

2.2 Molecular Formula

C11H17O14-3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
373.24 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
8
Property Name
Hydrogen Bond Acceptor Count
Property Value
14
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
373.06183021 g/mol
Property Name
Monoisotopic Mass
Property Value
373.06183021 g/mol
Property Name
Topological Polar Surface Area
Property Value
282 A^2
Property Name
Heavy Atom Count
Property Value
25
Property Name
Formal Charge
Property Value
-3
Property Name
Complexity
Property Value
324
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
Property Name
Undefined Atom Stereocenter Count
Property Value
7
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
2
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS