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Showing metabocard for Arsenobetaine (HMDB0033206)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2012-09-11 17:55:04 UTC
Update Date2023-02-21 17:23:14 UTC
HMDB IDHMDB0033206
Secondary Accession Numbers
  • HMDB33206
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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033206 (Arsenobetaine)

  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 HMDB0033206 (Arsenobetaine)

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 HMDB0033206 (Arsenobetaine)

  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>
HMDB0033206

> <DATABASE_NAME>
hmdb

> <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 HMDB0033206 (Arsenobetaine)

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 HMDB0033206 (Arsenobetaine)

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 HMDB0033206 (Arsenobetaine)

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 HMDB0033206 (Arsenobetaine)

C[As+](C)(C)CC([O-])=O
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INCHI for HMDB0033206 (Arsenobetaine)

InChI=1S/C5H11AsO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(Carboxymethyl)trimethylarsonium hydroxide inner saltHMDB
(Carboxymethyl)trimethylarsonium hydroxide inner salt, 9ciHMDB
2-(trimethylarsonio)AcetateHMDB
Arsenobetaine monohydrateHMDB
Arsonium, (carboxymethyl)trimethyl-, hydroxide, inner saltHMDB
Chemical FormulaC5H11AsO2
Average Molecular Weight178.0612
Monoisotopic Molecular Weight177.997501013
IUPAC Name2-(trimethylarsaniumyl)acetate
Traditional Namearsenobetaine
CAS Registry Number64436-13-1
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
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tetraorganoarsonium salts. These are organoarsenic compounds, where the arsenic atom is tetrasubstituted by organic groups. They have the general structure R4[As+]X-, X=any atom but H.
KingdomOrganic compounds
Super ClassOrganometallic compounds
ClassOrganometalloid compounds
Sub ClassOrganoarsenic compounds
Direct ParentTetraorganoarsonium salts
Alternative Parents
Substituents
  • Tetraorganoarsonium salt
  • Carboxylic acid salt
  • Oxygen-containing organoarsenic compound
  • Organic metalloid salt
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic salt
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Health effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point204 - 210 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected and Quantified0.00129 (0.00108-0.00154) umol/mmol creatinineAdult (>18 years old)Not SpecifiedNormal
    • National Health a...
 details
UrineDetected and Quantified0.00107 (0.000921-0.00125) umol/mmol creatinineChildren (1-13 years old)Not SpecifiedNormal
    • National Health a...
 details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB011219
KNApSAcK IDC00033652
Chemspider ID43109
KEGG Compound IDC19331
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkArsenobetaine
METLIN IDNot Available
PubChem Compound47364
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDARSENB
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .