Showing metabocard for Methylarsonite (MMDBc0053444)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-05-16 21:24:46 UTC
Update Date2024-04-30 20:49:11 UTC
Metabolite IDMMDBc0053444
Metabolite Identification
Common NameMethylarsonite
DescriptionMethylarsonite, also known as meas(OH)2 or mma(iii), belongs to the class of organic compounds known as trivalent organic arsenic compounds. These are organoarsenic compounds in which a carbon is linked to a trivalent arsenic atom. In humans, methylarsonite is involved in the arsenate detoxification pathway. Methylarsonite has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make methylarsonite a potential biomarker for the consumption of these foods. Methylarsonite is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on Methylarsonite.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00005634c0de12a0>


  Mrv0541 02241203532D          

  4  3  0  0  0  0            999 V2000
   11.6147  -13.4188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4397  -13.4188    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
   12.8523  -14.1332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8523  -12.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00005634c0de12a0>

HMDB0012259
     RDKit          3D
Methylarsonite
  9  8  0  0  0  0  0  0  0  0999 V2000
    1.2618   -0.1300    0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4373    0.3889    0.8784 As  0  0  0  0  0  3  0  0  0  0  0  0
   -1.2633    1.6367   -0.2173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4967   -1.1362    0.9251 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0872    0.4171    0.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4208   -1.2300    0.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2197    0.1130   -1.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0366    1.3381   -1.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7556   -1.3974    0.0117 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
  1  6  1  0
  1  7  1  0
  3  8  1  0
  4  9  1  0
M  END
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3D SDF for #<Metabolite:0x00005634c0de12a0>


  Mrv0541 02241203532D          

  4  3  0  0  0  0            999 V2000
   11.6147  -13.4188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4397  -13.4188    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
   12.8523  -14.1332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8523  -12.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0053444

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/CH5AsO2/c1-2(3)4/h3-4H,1H3

> <INCHI_KEY>
OXBIRPQQKCQWGV-UHFFFAOYSA-N

> <FORMULA>
CH5AsO2

> <MOLECULAR_WEIGHT>
123.9708

> <EXACT_MASS>
123.950550821

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
7.3403560539950945

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methylarsonous acid

> <ALOGPS_LOGP>
-0.90

> <JCHEM_LOGP>
-0.9956999999999999

> <ALOGPS_LOGS>
0.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.750355548875898

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.648861683976767

> <JCHEM_PKA_STRONGEST_BASIC>
-5.445117379325137

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
11.0749

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.08e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methylarsonous acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x00005634c0de12a0>

HMDB0012259
     RDKit          3D
Methylarsonite
  9  8  0  0  0  0  0  0  0  0999 V2000
    1.2618   -0.1300    0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4373    0.3889    0.8784 As  0  0  0  0  0  3  0  0  0  0  0  0
   -1.2633    1.6367   -0.2173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4967   -1.1362    0.9251 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0872    0.4171    0.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4208   -1.2300    0.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2197    0.1130   -1.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0366    1.3381   -1.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7556   -1.3974    0.0117 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
  1  6  1  0
  1  7  1  0
  3  8  1  0
  4  9  1  0
M  END
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PDB for #<Metabolite:0x00005634c0de12a0>

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      21.681 -25.048   0.000  0.00  0.00           O+0
HETATM    2 As   UNK     0      23.221 -25.048   0.000  0.00  0.00          As+0
HETATM    3  O   UNK     0      23.991 -26.382   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      23.991 -23.715   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2                                                            
MASTER        0    0    0    0    0    0    0    0    4    0    6    0
END
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3D PDB for #<Metabolite:0x00005634c0de12a0>

COMPND    HMDB0012259
HETATM    1  C1  UNL     1       1.262  -0.130   0.030  1.00  0.00           C  
HETATM    2 AS1  UNL     1      -0.437   0.389   0.878  1.00  0.00          AS  
HETATM    3  O1  UNL     1      -1.263   1.637  -0.217  1.00  0.00           O  
HETATM    4  O2  UNL     1      -1.497  -1.136   0.925  1.00  0.00           O  
HETATM    5  H1  UNL     1       2.087   0.417   0.492  1.00  0.00           H  
HETATM    6  H2  UNL     1       1.421  -1.230   0.087  1.00  0.00           H  
HETATM    7  H3  UNL     1       1.220   0.113  -1.054  1.00  0.00           H  
HETATM    8  H4  UNL     1      -1.037   1.338  -1.153  1.00  0.00           H  
HETATM    9  H5  UNL     1      -1.756  -1.397   0.012  1.00  0.00           H  
CONECT    1    2    5    6    7
CONECT    2    3    4
CONECT    3    8
CONECT    4    9
END
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SMILES for #<Metabolite:0x00005634c0de12a0>

C[As](O)O
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INCHI for #<Metabolite:0x00005634c0de12a0>

InChI=1S/CH5AsO2/c1-2(3)4/h3-4H,1H3
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Synonyms
ValueSource
MeAs(OH)2ChEBI
Methanearsonous acidChEBI
Mma(III)ChEBI
MMAIIIChEBI
Monomethylarsenous acidChEBI
Monomethylarsonous acidChEBI
Methyl arsonous acidHMDB
Methylarsonous acidHMDB
MethylarsoniteChEBI
Molecular FormulaCH5AsO2
Average Mass123.9708
Monoisotopic Mass123.950550821
IUPAC Namemethylarsonous acid
Traditional Namemethylarsonous acid
CAS Registry NumberNot Available
SMILES
C[As](O)O
InChI Identifier
InChI=1S/CH5AsO2/c1-2(3)4/h3-4H,1H3
InChI KeyOXBIRPQQKCQWGV-UHFFFAOYSA-N