Showing metabocard for Superoxide anion (MMDBc0030339)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 00:04:11 UTC
Update Date2022-08-31 17:43:55 UTC
Metabolite IDMMDBc0030339
Metabolite Identification
Common NameSuperoxide anion
DescriptionThe superoxide ion, also known by the obsolete name hyperoxide, is a compound that contains the superoxide anion with the chemical formula O2-. The systematic name of the anion is dioxide. The superoxide anion is particularly important as the product of the one-electron reduction of dioxygen O2, which occurs widely in nature. With one unpaired electron, the superoxide ion is a free radical, and, like dioxygen, it is paramagnetic.; Because superoxide is toxic, nearly all organisms living in the presence of oxygen contain isoforms of the superoxide scavenging enzyme, superoxide dismutase, or SOD. SOD is an extremely efficient enzyme; it catalyzes the neutralization of superoxide nearly as fast as the two can diffuse together spontaneously in solution. Other proteins, which can be both oxidized and reduced by superoxide, have weak SOD-like activity (e.g. hemoglobin). Genetic inactivation ('knockout') of SOD produces deleterious phenotypes in organisms ranging from bacteria to mice and have provided important clues as to the mechanisms of toxicity of superoxide in vivo.; Superoxide is the anionic form O2. It is important as the product of the one-electron reduction of dioxygen (oxygen gas), which occurs widely in nature. With one unpaired electron, the superoxide ion is a free radical. It is also paramagnetic. The biological toxicity of superoxide is due to its capacity to inactivate iron-sulfur cluster containing enzymes (which are critical in a wide variety of metabolic pathways), thereby liberating free iron in the cell, which can undergo fenton-chemistry and generate the highly reactive hydroxyl radical. In its HO2 form, superoxide can also initiate lipid peroxidation of polyunsaturated fatty acids. It also reacts with carbonyl compounds and halogenated carbons to create toxic peroxy radicals. As such, superoxide is a main cause of oxidative stress.; Highly reactive compounds produced when oxygen is reduced by a single electron. In biological systems, they may be generated during the normal catalytic function of a number of enzymes and during the oxidation of hemoglobin to Methemoglobin.; Because superoxide is toxic, nearly all organisms living in the presence of oxygen contain isoforms of the superoxide scavenging enzyme, superoxide dismutase, or SOD. SOD is an extremely efficient enzyme; it catalyzes the neutralization of superoxide nearly as fast as the two can diffuse together spontaneously in solution. With one unpaired electron, the superoxide ion is a free radical and therefore paramagnetic.; In living organisms, superoxide dismutase protects the cell from the deleterious effects of superoxides.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f3e1cc6adc0>

5359597
  Mrv0541 02231219242D          

  2  1  0  0  0  0            999 V2000
    1.6500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
M  CHG  1   2  -1
M  RAD  1   1   2
M  END
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3D MOL for #<Metabolite:0x00007f3e1cc6adc0>

HMDB0002168
     RDKit          3D
Superoxide
  2  1  0  0  0  0  0  0  0  0999 V2000
    0.6608    0.0000    0.0000 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.6608    0.0000    0.0000 O   0  0  0  0  0  1  0  0  0  0  0  0
  1  2  1  0
M  CHG  1   2  -1
M  RAD  1   1   2
M  END
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3D SDF for #<Metabolite:0x00007f3e1cc6adc0>

5359597
  Mrv0541 02231219242D          

  2  1  0  0  0  0            999 V2000
    1.6500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
M  CHG  1   2  -1
M  RAD  1   1   2
M  END
> <DATABASE_ID>
MMDBc0030339

> <DATABASE_NAME>
MIME

> <SMILES>
[O][O-]

> <INCHI_IDENTIFIER>
InChI=1S/HO2/c1-2/h1H/p-1

> <INCHI_KEY>
OUUQCZGPVNCOIJ-UHFFFAOYSA-M

> <FORMULA>
O2

> <MOLECULAR_WEIGHT>
31.9988

> <EXACT_MASS>
31.989829244

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
1.6723109476406521

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
oxidanidyloxidanyl

> <JCHEM_LOGP>
-0.3622170719999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.802463079075391

> <JCHEM_PKA_STRONGEST_BASIC>
-6.821802649212423

> <JCHEM_POLAR_SURFACE_AREA>
23.06

> <JCHEM_REFRACTIVITY>
2.8858

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
superoxide

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007f3e1cc6adc0>

HMDB0002168
     RDKit          3D
Superoxide
  2  1  0  0  0  0  0  0  0  0999 V2000
    0.6608    0.0000    0.0000 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.6608    0.0000    0.0000 O   0  0  0  0  0  1  0  0  0  0  0  0
  1  2  1  0
M  CHG  1   2  -1
M  RAD  1   1   2
M  END
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PDB for #<Metabolite:0x00007f3e1cc6adc0>

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 5359597                                           
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0       3.080   0.000   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       4.620   0.000   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1                                                            
MASTER        0    0    0    0    0    0    0    0    2    0    2    0
END
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3D PDB for #<Metabolite:0x00007f3e1cc6adc0>

COMPND    HMDB0002168
HETATM    1  O1  UNL     1       0.661   0.000   0.000  1.00  0.00           O  
HETATM    2  O2  UNL     1      -0.661   0.000   0.000  1.00  0.00           O1-
CONECT    1    2
END
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SMILES for #<Metabolite:0x00007f3e1cc6adc0>

[O][O-]
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INCHI for #<Metabolite:0x00007f3e1cc6adc0>

InChI=1S/HO2/c1-2/h1H/p-1
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Synonyms
ValueSource
(O2)(.-)ChEBI
Dioxide(1-)ChEBI
HyperoxidChEBI
HyperoxideChEBI
O2(.-)ChEBI
O2(-)ChEBI
Superoxide anionChEBI
Superoxide anion radicalChEBI
Superoxide radicalChEBI
Superoxide radical anionChEBI
SuperoxydeChEBI
SuperoxidesMeSH
DioxidanidylHMDB
Molecular FormulaO2
Average Mass31.9988
Monoisotopic Mass31.989829244
IUPAC Nameoxidanidyloxidanyl
Traditional Namesuperoxide
CAS Registry Number11062-77-4
SMILES
[O][O-]
InChI Identifier
InChI=1S/HO2/c1-2/h1H/p-1
InChI KeyOUUQCZGPVNCOIJ-UHFFFAOYSA-M