Showing metabocard for Arsenate (MMDBc0030354)

Xenobiotic
Record Information
Version2.0
StatusDetected and Quantified
Creation Date2021-11-18 00:04:57 UTC
Update Date2024-10-06 22:03:47 UTC
Metabolite IDMMDBc0030354
Metabolite Identification
Common NameArsenate
DescriptionArsenate is a member of the chemical class known as Miscellaneous Arsenites. These are inorganic compounds in which the largest metallic oxoanion is arsenite, to which either no atom or a non metal atom is bonded. The arsenate ion is AsO43-. An arsenate (compound) is any compound that contains this ion. Arsenates are salts or esters of arsenic acid. The arsenic atom in arsenate has a valency of 5 and is also known as pentavalent arsenic or As[V]. Arsenate resembles phosphate in many respects, since arsenic and phosphorus occur in the same group (column) of the periodic table. Arsenates are moderate oxidizers, with an electrode potential of +0.56 for reduction to arsenites. (WikiPedia)
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f9ab17516f8>


  Mrv0541 02241203492D          

  5  4  0  0  0  0            999 V2000
   14.1468  -14.1045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9718  -14.1045    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
   14.9718  -14.9295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9718  -13.2795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7968  -14.1045    0.0000 O   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  2  0  0  0  0
  5  2  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f9ab17516f8>

HMDB0012190
     RDKit          3D
Arsenate
  8  7  0  0  0  0  0  0  0  0999 V2000
    0.3131   -0.4823    1.9452 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1387   -0.2071    0.3190 As  0  0  0  0  0  5  0  0  0  0  0  0
    1.7569   -0.6439   -0.4600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1602   -1.2697   -0.3801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2064    1.5759    0.1089 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2148    0.1619   -0.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0672   -0.9070   -0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9897    1.7722   -0.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
M  END
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3D SDF for #<Metabolite:0x00007f9ab17516f8>


  Mrv0541 02241203492D          

  5  4  0  0  0  0            999 V2000
   14.1468  -14.1045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9718  -14.1045    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
   14.9718  -14.9295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9718  -13.2795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7968  -14.1045    0.0000 O   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  2  0  0  0  0
  5  2  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0030354

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/AsH3O4/c2-1(3,4)5/h(H3,2,3,4,5)

> <INCHI_KEY>
DJHGAFSJWGLOIV-UHFFFAOYSA-N

> <FORMULA>
AsH3O4

> <MOLECULAR_WEIGHT>
141.943

> <EXACT_MASS>
141.924730001

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
7.068790252547669

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
arsoric acid

> <JCHEM_LOGP>
-1.2099999999999995

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.32499391224467

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.153176570985763

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
9.1367

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
arsenic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x00007f9ab17516f8>

HMDB0012190
     RDKit          3D
Arsenate
  8  7  0  0  0  0  0  0  0  0999 V2000
    0.3131   -0.4823    1.9452 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1387   -0.2071    0.3190 As  0  0  0  0  0  5  0  0  0  0  0  0
    1.7569   -0.6439   -0.4600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1602   -1.2697   -0.3801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2064    1.5759    0.1089 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2148    0.1619   -0.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0672   -0.9070   -0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9897    1.7722   -0.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
M  END
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PDB for #<Metabolite:0x00007f9ab17516f8>

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      26.407 -26.328   0.000  0.00  0.00           O+0
HETATM    2 As   UNK     0      27.947 -26.328   0.000  0.00  0.00          As+0
HETATM    3  O   UNK     0      27.947 -27.868   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      27.947 -24.788   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      29.487 -26.328   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
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3D PDB for #<Metabolite:0x00007f9ab17516f8>

COMPND    HMDB0012190
HETATM    1  O1  UNL     1       0.313  -0.482   1.945  1.00  0.00           O  
HETATM    2 AS1  UNL     1       0.139  -0.207   0.319  1.00  0.00          AS  
HETATM    3  O2  UNL     1       1.757  -0.644  -0.460  1.00  0.00           O  
HETATM    4  O3  UNL     1      -1.160  -1.270  -0.380  1.00  0.00           O  
HETATM    5  O4  UNL     1      -0.206   1.576   0.109  1.00  0.00           O  
HETATM    6  H1  UNL     1       2.215   0.162  -0.781  1.00  0.00           H  
HETATM    7  H2  UNL     1      -2.067  -0.907  -0.312  1.00  0.00           H  
HETATM    8  H3  UNL     1      -0.990   1.772  -0.439  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4    5
CONECT    3    6
CONECT    4    7
CONECT    5    8
END
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SMILES for #<Metabolite:0x00007f9ab17516f8>

O[As](O)(O)=O
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INCHI for #<Metabolite:0x00007f9ab17516f8>

InChI=1S/AsH3O4/c2-1(3,4)5/h(H3,2,3,4,5)
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Synonyms
ValueSource
[AsO(OH)3]ChEBI
Arsoric acidChEBI
H3AsO4ChEBI
Orthoarsenic acidChEBI
ArsateGenerator
Arsic acidGenerator
OrthoarsenateGenerator
Arsenic acidGenerator
Arsenate ionHMDB
Arsenate ionsHMDB
Arsenate(3-)HMDB
ArsorateHMDB
ARTHMDB
Tetraoxidoarsenate(3-)HMDB
Tetraoxoarsenate(3-)HMDB
Tetraoxoarsenate(V)HMDB
Metaarsenic acidMeSH, HMDB
Orthoarsenic acid, dihydrateMeSH, HMDB
Pyroarsenic acidMeSH, HMDB
ArsenateGenerator
Molecular FormulaAsH3O4
Average Mass141.943
Monoisotopic Mass141.924730001
IUPAC Namearsoric acid
Traditional Namearsenic acid
CAS Registry Number15584-04-0
SMILES
O[As](O)(O)=O
InChI Identifier
InChI=1S/AsH3O4/c2-1(3,4)5/h(H3,2,3,4,5)
InChI KeyDJHGAFSJWGLOIV-UHFFFAOYSA-N