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PYR - Substance Summary (SID 822632)


Data Source:   
Depositor: MMDB
External ID: 17340.9


Depositor-Supplied Synonyms:
PYR


Properties Computed from Structure:
Molecular Weight88.06206 [g/mol]
Molecular FormulaC3H4O3
XLogP3-AA-0.3
H-Bond Donor1
H-Bond Acceptor3
Rotatable Bond Count1
Tautomer Count2
Exact Mass88.016044
MonoIsotopic Mass88.016044
Topological Polar Surface Area54.4
Heavy Atom Count6
Formal Charge0
Complexity84
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1


Descriptors Computed from Structure:
IUPAC Name: 2-oxopropanoic acid
Canonical SMILES: CC(=O)C(=O)O
InChI: InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)
InChIKey: LCTONWCANYUPML-UHFFFAOYSA-N


Substance Information:
SID 822632   
Deposit Date: 2005-06-24
Modify Date: 2009-01-14

CID 1060   
Create Date: 2004-09-16

Related Substances:
Same: 60 Links
Same, Connectivity: 89 Links
Same, Any Tautomers: 96 Links

Similar Substances: 114 Links


Depositor-Supplied Comments:
PDB Accession Code 1IE3
Crystal Structure Of R153c E. Coli Malate Dehydrogenase
Oxidoreductase
Crystal Structure Of R153c E. Coli Malate Dehydrogenase Oxidoreductase, Dehydrogenase, Malate Dehydrogenase, Substrate Specificity Mol_id: 1; Molecule: Malate Dehydrogenase; Chain: A, B, C, D; Ec: 1.1.1.37; Engineered: Yes; Mutation: Yes
     
Compound Displayed

2D

3D
Compound ID1060
Molecular Weight88.06206 [g/mol]
Molecular FormulaC3H4O3
XLogP3-AA-0.3
H-Bond Donor1
H-Bond Acceptor3


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