Showing metabocard for Peroxynitrite (MMDBc0049845)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-04-29 22:44:37 UTC
Update Date2024-04-30 20:39:00 UTC
Metabolite IDMMDBc0049845
Metabolite Identification
Common NamePeroxynitrite
DescriptionPeroxynitrite is a potent oxidant synthesized by the cell during its normal metabolism. The peroxynitrite anion (ONOO-) is a reactive species produced in the reaction between the superoxide anion (O2*-) and nitric oxide (*NO). Peroxynitrite (ONOO-) is a strong oxidation and nitration agent, which damages DNA, proteins and other cellular structures. ONOO- is involved in several pathological conditions such as inflammation, arteriosclerosis, and neurodegenerative and cardiovascular disorders. ONOO- inhibits different steps of blood platelet activation and causes the depletion of platelet thiols. (PMID 15647782 ).
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb360d0818>


  Mrv1652305221920572D          

  4  3  0  0  0  0            999 V2000
   -0.4125    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  4  3  1  0  0  0  0
M  CHG  1   3  -1
M  END
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3D MOL for #<Metabolite:0x00007fdb360d0818>

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3D SDF for #<Metabolite:0x00007fdb360d0818>

  Mrv1652305221920572D          

  4  3  0  0  0  0            999 V2000
   -0.4125    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  4  3  1  0  0  0  0
M  CHG  1   3  -1
M  END
> <DATABASE_ID>
MMDBc0049845

> <DATABASE_NAME>
MIME

> <SMILES>
[O-]ON=O

> <INCHI_IDENTIFIER>
InChI=1S/HNO3/c2-1-4-3/h3H/p-1

> <INCHI_KEY>
CMFNMSMUKZHDEY-UHFFFAOYSA-M

> <FORMULA>
NO3

> <MOLECULAR_WEIGHT>
62.0049

> <EXACT_MASS>
61.987817871

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
3.326632988587056

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(nitrosooxy)olate

> <JCHEM_LOGP>
0.31724056766666664

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.552998912617396

> <JCHEM_PKA_STRONGEST_BASIC>
-5.5323808596145705

> <JCHEM_POLAR_SURFACE_AREA>
61.72

> <JCHEM_REFRACTIVITY>
8.950199999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
peroxynitrite

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fdb360d0818>
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PDB for #<Metabolite:0x00007fdb360d0818>
HEADER    PROTEIN                                 22-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAY-19         0                                  
HETATM    1  N   UNK     0      -0.770   1.334   0.000  0.00  0.00           N+0
HETATM    2  O   UNK     0      -2.310   1.334   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       1.540   0.000   0.000  0.00  0.00           O-1
HETATM    4  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    4                                                       
CONECT    2    1                                                            
CONECT    3    4                                                            
CONECT    4    1    3                                                       
MASTER        0    0    0    0    0    0    0    0    4    0    6    0
END

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3D PDB for #<Metabolite:0x00007fdb360d0818>
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SMILES for #<Metabolite:0x00007fdb360d0818>
[O-]ON=O
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INCHI for #<Metabolite:0x00007fdb360d0818>
InChI=1S/HNO3/c2-1-4-3/h3H/p-1
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Synonyms
ValueSource
[NO(oo)](-)ChEBI
PeroxonitriteHMDB
(-)OxoperoxonitrateHMDB
(1-)OxidoperoxidonitrateHMDB
AzoperoxoiteHMDB
PernitriteHMDB
PeroxynitrateHMDB
Peroxynitrosyl (NO3)HMDB
Acid, peroxynitrousMeSH
PeroxynitritesMeSH
PeroxonitritesMeSH
Peroxynitrous acidsMeSH
Peroxynitrous acidMeSH
Peroxynitrous acid, potassium saltMeSH
Acids, peroxynitrousMeSH
Molecular FormulaNO3
Average Mass62.0049
Monoisotopic Mass61.987817871
IUPAC Name(nitrosooxy)olate
Traditional Nameperoxynitrite
CAS Registry Number19059-14-4
SMILES
[O-]ON=O
InChI Identifier
InChI=1S/HNO3/c2-1-4-3/h3H/p-1
InChI KeyCMFNMSMUKZHDEY-UHFFFAOYSA-M