Showing metabocard for Arsenate ion (MMDBc0031960)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 01:56:37 UTC
Update Date2022-08-31 18:26:51 UTC
Metabolite IDMMDBc0031960
Metabolite Identification
Common NameArsenate ion
DescriptionThe arsenate ion is AsO43‚àí. An arsenate (compound) is any compound that contains this ion. Arsenates are salts or esters of arsenic acid.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fecd8012fd0>

 
  Mrv0541 07101212332D          
 
  5  4  0  0  0  0            999 V2000
   17.4608  -11.5033    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.5121  -11.4966    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
   15.6871  -11.4898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5095  -12.3215    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.5146  -10.6716    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
M  CHG  3   1  -1   4  -1   5  -1
M  END
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3D MOL for #<Metabolite:0x00007fecd8012fd0>

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3D SDF for #<Metabolite:0x00007fecd8012fd0>
 
  Mrv0541 07101212332D          
 
  5  4  0  0  0  0            999 V2000
   17.4608  -11.5033    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.5121  -11.4966    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
   15.6871  -11.4898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5095  -12.3215    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.5146  -10.6716    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
M  CHG  3   1  -1   4  -1   5  -1
M  END
> <DATABASE_ID>
MMDBc0031960

> <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)/p-3

> <INCHI_KEY>
DJHGAFSJWGLOIV-UHFFFAOYSA-K

> <FORMULA>
AsO4

> <MOLECULAR_WEIGHT>
138.9192

> <EXACT_MASS>
138.901254905

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
6.2981900721322575

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
arsorate

> <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>
86.25

> <JCHEM_REFRACTIVITY>
5.7716

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
arsenate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fecd8012fd0>
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PDB for #<Metabolite:0x00007fecd8012fd0>
HEADER    PROTEIN                                 10-JUL-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-JUL-12         0                                  
HETATM    1  O   UNK     0      32.593 -21.473   0.000  0.00  0.00           O-1
HETATM    2 As   UNK     0      30.823 -21.460   0.000  0.00  0.00          As+0
HETATM    3  O   UNK     0      29.283 -21.448   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      30.818 -23.000   0.000  0.00  0.00           O-1
HETATM    5  O   UNK     0      30.827 -19.920   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    4    5    1    3                                             
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:0x00007fecd8012fd0>
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SMILES for #<Metabolite:0x00007fecd8012fd0>
[O-][As]([O-])([O-])=O
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INCHI for #<Metabolite:0x00007fecd8012fd0>
InChI=1S/AsH3O4/c2-1(3,4)5/h(H3,2,3,4,5)/p-3
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Synonyms
ValueSource
[AsO4](3-)ChEBI
ArsenateChEBI
AsO4(3-)ChEBI
Arsenic acidGenerator
Arsenic acid ionGenerator
Molecular FormulaAsO4
Average Mass138.9192
Monoisotopic Mass138.901254905
IUPAC Namearsorate
Traditional Namearsenate
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)/p-3
InChI KeyDJHGAFSJWGLOIV-UHFFFAOYSA-K