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Showing metabocard for Arsenocholine (HMDB0032683)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:51:11 UTC
Update Date2022-03-07 02:53:26 UTC
HMDB IDHMDB0032683
Secondary Accession Numbers
  • HMDB32683
Metabolite Identification
Common NameArsenocholine
DescriptionArsenocholine belongs to the class of organic compounds known as oxygen-containing organoarsenic compounds. These are organoarsenic compounds that containing an oxygen atom. Arsenocholine is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on Arsenocholine.
Structure
Data?1563862292
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032683 (Arsenocholine)

  Mrv0541 09051416482D          

  7  6  0  0  0  0            999 V2000
    2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.5395    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
    2.0625   -0.7145    0.0000 As  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  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  1  0  0  0  0
M  CHG  1   6   1
M  END
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3D MOL for HMDB0032683 (Arsenocholine)

HMDB0032683
     RDKit          3D
Arsenocholine
 21 20  0  0  0  0  0  0  0  0999 V2000
   -1.0005   -1.1950    1.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5608   -0.1511    0.2155 As  0  0  0  0  0  4  0  0  0  0  0  0
   -1.4556    1.5764    0.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2688   -1.1161   -1.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3818    0.0271    0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8784    0.6970   -1.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2551    0.7715   -1.0419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1030   -1.3039    1.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4503   -2.1358    1.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6571   -0.5598    2.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5442    1.3581    0.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2868    2.2586   -0.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014    2.0166    1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8419   -2.1260   -1.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3617   -1.2446   -1.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1447   -0.5315   -2.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6964    0.6317    1.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -1.0122    0.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6160    0.0503   -1.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4679    1.7077   -1.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6724    0.2809   -0.3115 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  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  3 11  1  0
  3 12  1  0
  3 13  1  0
  4 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
M  CHG  1   2   1
M  END
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3D SDF for HMDB0032683 (Arsenocholine)

  Mrv0541 09051416482D          

  7  6  0  0  0  0            999 V2000
    2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.5395    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
    2.0625   -0.7145    0.0000 As  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  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  1  0  0  0  0
M  CHG  1   6   1
M  END
> <DATABASE_ID>
HMDB0032683

> <DATABASE_NAME>
hmdb

> <SMILES>
C[As+](C)(C)CCO

> <INCHI_IDENTIFIER>
InChI=1S/C5H14AsO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1

> <INCHI_KEY>
ORLOBEXOFQEWFQ-UHFFFAOYSA-N

> <FORMULA>
C5H14AsO

> <MOLECULAR_WEIGHT>
165.0851

> <EXACT_MASS>
165.025512907

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
14.401015480053065

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-hydroxyethyl)trimethylarsanium

> <ALOGPS_LOGP>
1.68

> <JCHEM_LOGP>
0.7267999999999997

> <ALOGPS_LOGS>
-1.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.678047997773351

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9396218057739363

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
28.6919

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-hydroxyethyl)trimethylarsanium

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0032683 (Arsenocholine)

HMDB0032683
     RDKit          3D
Arsenocholine
 21 20  0  0  0  0  0  0  0  0999 V2000
   -1.0005   -1.1950    1.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5608   -0.1511    0.2155 As  0  0  0  0  0  4  0  0  0  0  0  0
   -1.4556    1.5764    0.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2688   -1.1161   -1.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3818    0.0271    0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8784    0.6970   -1.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2551    0.7715   -1.0419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1030   -1.3039    1.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4503   -2.1358    1.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6571   -0.5598    2.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5442    1.3581    0.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2868    2.2586   -0.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014    2.0166    1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8419   -2.1260   -1.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3617   -1.2446   -1.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1447   -0.5315   -2.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6964    0.6317    1.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -1.0122    0.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6160    0.0503   -1.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4679    1.7077   -1.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6724    0.2809   -0.3115 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  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  3 11  1  0
  3 12  1  0
  3 13  1  0
  4 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
M  CHG  1   2   1
M  END
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PDB for HMDB0032683 (Arsenocholine)

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       5.390  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.850   0.206   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.850  -2.874   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       3.850  -1.334   0.000  0.00  0.00          As+1
HETATM    7  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    6                                                            
CONECT    3    6                                                            
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    1    2    3    4                                             
CONECT    7    5                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0032683 (Arsenocholine)

COMPND    HMDB0032683
HETATM    1  C1  UNL     1      -1.001  -1.195   1.851  1.00  0.00           C  
HETATM    2 AS1  UNL     1      -0.561  -0.151   0.215  1.00  0.00          AS1+
HETATM    3  C2  UNL     1      -1.456   1.576   0.407  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.269  -1.116  -1.327  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.382   0.027   0.146  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.878   0.697  -1.094  1.00  0.00           C  
HETATM    7  O1  UNL     1       3.255   0.772  -1.042  1.00  0.00           O  
HETATM    8  H1  UNL     1      -2.103  -1.304   1.844  1.00  0.00           H  
HETATM    9  H2  UNL     1      -0.450  -2.136   1.769  1.00  0.00           H  
HETATM   10  H3  UNL     1      -0.657  -0.560   2.702  1.00  0.00           H  
HETATM   11  H4  UNL     1      -2.544   1.358   0.594  1.00  0.00           H  
HETATM   12  H5  UNL     1      -1.287   2.259  -0.424  1.00  0.00           H  
HETATM   13  H6  UNL     1      -1.101   2.017   1.384  1.00  0.00           H  
HETATM   14  H7  UNL     1      -0.842  -2.126  -1.409  1.00  0.00           H  
HETATM   15  H8  UNL     1      -2.362  -1.245  -1.180  1.00  0.00           H  
HETATM   16  H9  UNL     1      -1.145  -0.531  -2.263  1.00  0.00           H  
HETATM   17  H10 UNL     1       1.696   0.632   1.026  1.00  0.00           H  
HETATM   18  H11 UNL     1       1.808  -1.012   0.216  1.00  0.00           H  
HETATM   19  H12 UNL     1       1.616   0.050  -1.956  1.00  0.00           H  
HETATM   20  H13 UNL     1       1.468   1.708  -1.149  1.00  0.00           H  
HETATM   21  H14 UNL     1       3.672   0.281  -0.311  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3    4    5
CONECT    3   11   12   13
CONECT    4   14   15   16
CONECT    5    6   17   18
CONECT    6    7   19   20
CONECT    7   21
END
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SMILES for HMDB0032683 (Arsenocholine)

C[As+](C)(C)CCO
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INCHI for HMDB0032683 (Arsenocholine)

InChI=1S/C5H14AsO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(2-Hydroxyethyl)trimethylarsoniumChEBI
(2-Hydroxyethyl)trimethyl-arsoniumHMDB
Chemical FormulaC5H14AsO
Average Molecular Weight165.0851
Monoisotopic Molecular Weight165.025512907
IUPAC Name(2-hydroxyethyl)trimethylarsanium
Traditional Name(2-hydroxyethyl)trimethylarsanium
CAS Registry Number39895-81-3
SMILES
C[As+](C)(C)CCO
InChI Identifier
InChI=1S/C5H14AsO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1
InChI KeyORLOBEXOFQEWFQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oxygen-containing organoarsenic compounds. These are organoarsenic compounds that containing an oxygen atom.
KingdomOrganic compounds
Super ClassOrganometallic compounds
ClassOrganometalloid compounds
Sub ClassOrganoarsenic compounds
Direct ParentOxygen-containing organoarsenic compounds
Alternative Parents
Substituents
  • Oxygen-containing organoarsenic compound
  • Organic metalloid salt
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organic salt
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Organic cation
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Health effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot 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 LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB010640
KNApSAcK IDNot Available
Chemspider ID94618
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound104820
PDB IDNot Available
ChEBI ID134092
Food Biomarker OntologyNot Available
VMH IDNot Available
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.. .