Showing metabocard for Arsenite (MMDBc0030341)

Microbial
Human
Pharmaceutical
Xenobiotic
Record Information
Version2.0
StatusDetected and Quantified
Creation Date2021-11-18 00:04:17 UTC
Update Date2024-10-06 18:28:05 UTC
Metabolite IDMMDBc0030341
Metabolite Identification
Common NameArsenite
DescriptionArsenite is a chemical compound containing an arsenic oxoanion where arsenic has oxidation state +3.; In chemistry an arsenite is a chemical compound containing an arsenic oxoanion where arsenic has oxidation state +3. Examples of arsenites include sodium arsenite which contains a polymeric linear anion, [AsO2−]n, silver arsenite, Ag3AsO3, which contains the trigonal, [AsO3]3− anion, sometimes called ortho-arsenite. Arsenite contrasts to the corresponding anions of the lighter members of group 15, phosphite which has the structure [HPO3]2− and nitrite, NO2− which is planar. Sodium arsenite is used in the water gas shift reaction to remove carbon dioxide.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f2e2dc44a70>


  Mrv1652305161801052D          

  4  3  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 As  0  0  0  0  0  3  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
    1.2375   -0.7145    0.0000 O   0  0  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  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f2e2dc44a70>

HMDB0011620
     RDKit          3D
Arsenite
  7  6  0  0  0  0  0  0  0  0999 V2000
   -1.5541   -0.9149   -0.1898 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0405   -0.0446   -0.5157 As  0  0  0  0  0  3  0  0  0  0  0  0
   -0.1556    1.6793    0.1062 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4106   -0.8081    0.4741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7218   -0.8408    0.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0754    2.3561   -0.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9050   -1.4269   -0.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  1  5  1  0
  3  6  1  0
  4  7  1  0
M  END
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3D SDF for #<Metabolite:0x00007f2e2dc44a70>


  Mrv1652305161801052D          

  4  3  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 As  0  0  0  0  0  3  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
    1.2375   -0.7145    0.0000 O   0  0  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  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0030341

> <DATABASE_NAME>
MIME

> <SMILES>
O[As](O)O

> <INCHI_IDENTIFIER>
InChI=1S/AsH3O3/c2-1(3)4/h2-4H

> <INCHI_KEY>
GCPXMJHSNVMWNM-UHFFFAOYSA-N

> <FORMULA>
AsH3O3

> <MOLECULAR_WEIGHT>
125.9436

> <EXACT_MASS>
125.929815379

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
6.273162086211265

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
arsorous acid

> <JCHEM_LOGP>
-0.8585999999999996

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.321913913024023

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.843133950154169

> <JCHEM_PKA_STRONGEST_BASIC>
-6.157920373388186

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
7.6937999999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
arsenite

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x00007f2e2dc44a70>

HMDB0011620
     RDKit          3D
Arsenite
  7  6  0  0  0  0  0  0  0  0999 V2000
   -1.5541   -0.9149   -0.1898 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0405   -0.0446   -0.5157 As  0  0  0  0  0  3  0  0  0  0  0  0
   -0.1556    1.6793    0.1062 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4106   -0.8081    0.4741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7218   -0.8408    0.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0754    2.3561   -0.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9050   -1.4269   -0.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  1  5  1  0
  3  6  1  0
  4  7  1  0
M  END
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PDB for #<Metabolite:0x00007f2e2dc44a70>

HEADER    PROTEIN                                 16-MAY-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-MAY-18         0                                  
HETATM    1 As   UNK     0       1.540   0.000   0.000  0.00  0.00          As+0
HETATM    2  O   UNK     0       2.310   1.334   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    1                                                            
MASTER        0    0    0    0    0    0    0    0    4    0    6    0
END
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3D PDB for #<Metabolite:0x00007f2e2dc44a70>

COMPND    HMDB0011620
HETATM    1  O1  UNL     1      -1.554  -0.915  -0.190  1.00  0.00           O  
HETATM    2 AS1  UNL     1       0.040  -0.045  -0.516  1.00  0.00          AS  
HETATM    3  O2  UNL     1      -0.156   1.679   0.106  1.00  0.00           O  
HETATM    4  O3  UNL     1       1.411  -0.808   0.474  1.00  0.00           O  
HETATM    5  H1  UNL     1      -1.722  -0.841   0.794  1.00  0.00           H  
HETATM    6  H2  UNL     1       0.075   2.356  -0.552  1.00  0.00           H  
HETATM    7  H3  UNL     1       1.905  -1.427  -0.116  1.00  0.00           H  
CONECT    1    2    5
CONECT    2    3    4
CONECT    3    6
CONECT    4    7
END
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SMILES for #<Metabolite:0x00007f2e2dc44a70>

O[As](O)O
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INCHI for #<Metabolite:0x00007f2e2dc44a70>

InChI=1S/AsH3O3/c2-1(3)4/h2-4H
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Synonyms
ValueSource
[As(OH)3]ChEBI
Arsenic trioxideChEBI
Arsorous acidChEBI
As(OH)3ChEBI
H3AsO3ChEBI
TRIHYDROXYARSENITE(III)ChEBI
Molecular FormulaAsH3O3
Average Mass125.9436
Monoisotopic Mass125.929815379
IUPAC Namearsorous acid
Traditional Namearsenite
CAS Registry Number15502-74-6
SMILES
O[As](O)O
InChI Identifier
InChI=1S/AsH3O3/c2-1(3)4/h2-4H
InChI KeyGCPXMJHSNVMWNM-UHFFFAOYSA-N