Showing metabocard for Arsenobetaine (MMDBc0049850)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-04-29 22:44:45 UTC
Update Date2024-10-06 22:07:29 UTC
Metabolite IDMMDBc0049850
Metabolite Identification
Common NameArsenobetaine
DescriptionArsenobetaine is found in crustaceans. Arsenobetaine is found in algae, lobsters, sharks, etc. Arsenobetaine is an organoarsenic compound that is the main source of arsenic found in fish. It is the arsenic analogue of trimethylglycine, commonly known as betaine. The biochemistry and its biosynthesis are similar to the biosynthesis of choline and betaine. The; Besides several other arsenic compounds, such as dimethylarsine and trimethylarsine, arsenobetaine is a common substance in the marine biological systems for arsenic detoxification.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f9241594ce8>


  Mrv0541 09051416572D          

  8  7  0  0  0  0            999 V2000
    0.4125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 As  0  3  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  5  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
M  CHG  2   6   1   8  -1
M  END
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3D MOL for #<Metabolite:0x00007f9241594ce8>

HMDB0033206
     RDKit          3D
Arsenobetaine
 19 18  0  0  0  0  0  0  0  0999 V2000
   -1.1928    1.8550   -0.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2883    0.1379   -0.0620 As  0  0  0  0  0  4  0  0  0  0  0  0
   -0.9335   -0.4078    1.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7908   -1.2537   -1.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6322    0.4899   -0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4376   -0.7184    0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6794   -0.6497    0.2179 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8132   -1.9323    0.3539 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.7378    2.6096    0.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2660    1.7499   -0.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0233    2.0524   -1.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5661    0.2821    2.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6822   -1.4731    1.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0567   -0.3256    1.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0494   -1.6249   -1.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2363   -2.1449   -0.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5592   -0.8351   -2.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8872    1.0057   -1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8340    1.1830    0.8045 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
  2  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  3 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
M  CHG  2   2   1   8  -1
M  END
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3D SDF for #<Metabolite:0x00007f9241594ce8>


  Mrv0541 09051416572D          

  8  7  0  0  0  0            999 V2000
    0.4125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 As  0  3  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  5  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
M  CHG  2   6   1   8  -1
M  END
> <DATABASE_ID>
MMDBc0049850

> <DATABASE_NAME>
MIME

> <SMILES>
C[As+](C)(C)CC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H11AsO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3

> <INCHI_KEY>
SPTHHTGLGVZZRH-UHFFFAOYSA-N

> <FORMULA>
C5H11AsO2

> <MOLECULAR_WEIGHT>
178.0612

> <EXACT_MASS>
177.997501013

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
13.904754534374948

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(trimethylarsaniumyl)acetate

> <ALOGPS_LOGP>
1.84

> <JCHEM_LOGP>
0.9413000000000002

> <ALOGPS_LOGS>
-1.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8996134720700346

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
39.2657

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
arsenobetaine

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x00007f9241594ce8>

HMDB0033206
     RDKit          3D
Arsenobetaine
 19 18  0  0  0  0  0  0  0  0999 V2000
   -1.1928    1.8550   -0.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2883    0.1379   -0.0620 As  0  0  0  0  0  4  0  0  0  0  0  0
   -0.9335   -0.4078    1.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7908   -1.2537   -1.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6322    0.4899   -0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4376   -0.7184    0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6794   -0.6497    0.2179 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8132   -1.9323    0.3539 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.7378    2.6096    0.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2660    1.7499   -0.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0233    2.0524   -1.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5661    0.2821    2.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6822   -1.4731    1.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0567   -0.3256    1.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0494   -1.6249   -1.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2363   -2.1449   -0.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5592   -0.8351   -2.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8872    1.0057   -1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8340    1.1830    0.8045 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
  2  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  3 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
M  CHG  2   2   1   8  -1
M  END
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PDB for #<Metabolite:0x00007f9241594ce8>

HEADER    PROTEIN                                 05-SEP-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-14         0                                  
HETATM    1  C   UNK     0       0.770   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.206   1.897   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    6 As   UNK     0       1.540   2.667   0.000  0.00  0.00          As+1
HETATM    7  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
CONECT    1    6                                                            
CONECT    2    6                                                            
CONECT    3    6                                                            
CONECT    4    5    6                                                       
CONECT    5    4    7    8                                                  
CONECT    6    1    2    3    4                                             
CONECT    7    5                                                            
CONECT    8    5                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for #<Metabolite:0x00007f9241594ce8>

COMPND    HMDB0033206
HETATM    1  C1  UNL     1      -1.193   1.855  -0.492  1.00  0.00           C  
HETATM    2 AS1  UNL     1      -0.288   0.138  -0.062  1.00  0.00          AS1+
HETATM    3  C2  UNL     1      -0.933  -0.408   1.721  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.791  -1.254  -1.335  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.632   0.490  -0.045  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.438  -0.718   0.181  1.00  0.00           C  
HETATM    7  O1  UNL     1       3.679  -0.650   0.218  1.00  0.00           O  
HETATM    8  O2  UNL     1       1.813  -1.932   0.354  1.00  0.00           O1-
HETATM    9  H1  UNL     1      -0.738   2.610   0.172  1.00  0.00           H  
HETATM   10  H2  UNL     1      -2.266   1.750  -0.237  1.00  0.00           H  
HETATM   11  H3  UNL     1      -1.023   2.052  -1.570  1.00  0.00           H  
HETATM   12  H4  UNL     1      -0.566   0.282   2.479  1.00  0.00           H  
HETATM   13  H5  UNL     1      -0.682  -1.473   1.916  1.00  0.00           H  
HETATM   14  H6  UNL     1      -2.057  -0.326   1.695  1.00  0.00           H  
HETATM   15  H7  UNL     1       0.049  -1.625  -1.945  1.00  0.00           H  
HETATM   16  H8  UNL     1      -1.236  -2.145  -0.841  1.00  0.00           H  
HETATM   17  H9  UNL     1      -1.559  -0.835  -2.010  1.00  0.00           H  
HETATM   18  H10 UNL     1       1.887   1.006  -1.004  1.00  0.00           H  
HETATM   19  H11 UNL     1       1.834   1.183   0.805  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3    4    5
CONECT    3   12   13   14
CONECT    4   15   16   17
CONECT    5    6   18   19
CONECT    6    7    7    8
END
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SMILES for #<Metabolite:0x00007f9241594ce8>

C[As+](C)(C)CC([O-])=O
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INCHI for #<Metabolite:0x00007f9241594ce8>

InChI=1S/C5H11AsO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3
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Synonyms
ValueSource
(Carboxymethyl)trimethylarsonium hydroxide inner saltHMDB
(Carboxymethyl)trimethylarsonium hydroxide inner salt, 9ciHMDB
2-(trimethylarsonio)AcetateHMDB
Arsenobetaine monohydrateHMDB
Arsonium, (carboxymethyl)trimethyl-, hydroxide, inner saltHMDB
Molecular FormulaC5H11AsO2
Average Mass178.0612
Monoisotopic Mass177.997501013
IUPAC Name2-(trimethylarsaniumyl)acetate
Traditional Namearsenobetaine
CAS Registry NumberNot Available
SMILES
C[As+](C)(C)CC([O-])=O
InChI Identifier
InChI=1S/C5H11AsO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3
InChI KeySPTHHTGLGVZZRH-UHFFFAOYSA-N