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Showing metabocard for iodoacetamide (HMDB0253517)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 12:09:35 UTC
Update Date2021-09-26 23:06:47 UTC
HMDB IDHMDB0253517
Secondary Accession NumbersNone
Metabolite Identification
Common Nameiodoacetamide
Description2-iodoethanimidic acid belongs to the class of organic compounds known as primary carboxylic acid amides. Primary carboxylic acid amides are compounds comprising primary carboxylic acid amide functional group, with the general structure RC(=O)NH2. 2-iodoethanimidic acid exists in all living organisms, ranging from bacteria to humans. Based on a literature review a significant number of articles have been published on 2-iodoethanimidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Iodoacetamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically iodoacetamide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0253517 (iodoacetamide)

Structure #1
  Mrv0541 02241207322D          

  5  4  0  0  0  0            999 V2000
    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 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 N   0  0  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
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
M  END
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3D MOL for HMDB0253517 (iodoacetamide)

HMDB0253517
     RDKit          3D
iodoacetamide
  9  8  0  0  0  0  0  0  0  0999 V2000
   -1.4242   -0.6418   -0.4560 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4521   -0.0010    0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6076    1.3169    0.4144 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8443   -0.6639    0.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3638    0.3702   -0.8404 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3292   -0.1533   -0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3477    2.0587   -0.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1087   -0.5523    1.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8439   -1.7334    0.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  1  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  0
M  END
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3D SDF for HMDB0253517 (iodoacetamide)

Structure #1
  Mrv0541 02241207322D          

  5  4  0  0  0  0            999 V2000
    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 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 N   0  0  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
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253517

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=N)CI

> <INCHI_IDENTIFIER>
InChI=1S/C2H4INO/c3-1-2(4)5/h1H2,(H2,4,5)

> <INCHI_KEY>
PGLTVOMIXTUURA-UHFFFAOYSA-N

> <FORMULA>
C2H4INO

> <MOLECULAR_WEIGHT>
184.9637

> <EXACT_MASS>
184.933757175

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
10.657105238995936

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-iodoethanimidic acid

> <ALOGPS_LOGP>
0.25

> <JCHEM_LOGP>
-0.31304378057627164

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.889753816475397

> <JCHEM_PKA_STRONGEST_BASIC>
7.198272884223161

> <JCHEM_POLAR_SURFACE_AREA>
44.08

> <JCHEM_REFRACTIVITY>
38.4863

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
iodoacetamide

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0253517 (iodoacetamide)

HMDB0253517
     RDKit          3D
iodoacetamide
  9  8  0  0  0  0  0  0  0  0999 V2000
   -1.4242   -0.6418   -0.4560 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4521   -0.0010    0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6076    1.3169    0.4144 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8443   -0.6639    0.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3638    0.3702   -0.8404 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3292   -0.1533   -0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3477    2.0587   -0.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1087   -0.5523    1.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8439   -1.7334    0.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  1  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  0
M  END
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PDB for HMDB0253517 (iodoacetamide)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Structure #1                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    3  I   UNK     0       1.540   2.667   0.000  0.00  0.00           I+0
HETATM    4  N   UNK     0       2.310  -1.334   0.000  0.00  0.00           N+0
HETATM    5  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4    5                                                  
CONECT    3    1                                                            
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 HMDB0253517 (iodoacetamide)

COMPND    HMDB0253517
HETATM    1  N1  UNL     1      -1.424  -0.642  -0.456  1.00  0.00           N  
HETATM    2  C1  UNL     1      -0.452  -0.001   0.057  1.00  0.00           C  
HETATM    3  O1  UNL     1      -0.608   1.317   0.414  1.00  0.00           O  
HETATM    4  C2  UNL     1       0.844  -0.664   0.271  1.00  0.00           C  
HETATM    5  I1  UNL     1       2.364   0.370  -0.840  1.00  0.00           I  
HETATM    6  H1  UNL     1      -2.329  -0.153  -0.598  1.00  0.00           H  
HETATM    7  H2  UNL     1      -0.348   2.059  -0.220  1.00  0.00           H  
HETATM    8  H3  UNL     1       1.109  -0.552   1.340  1.00  0.00           H  
HETATM    9  H4  UNL     1       0.844  -1.733   0.032  1.00  0.00           H  
CONECT    1    2    2    6
CONECT    2    3    4
CONECT    3    7
CONECT    4    5    8    9
END
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SMILES for HMDB0253517 (iodoacetamide)

OC(=N)CI
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INCHI for HMDB0253517 (iodoacetamide)

InChI=1S/C2H4INO/c3-1-2(4)5/h1H2,(H2,4,5)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-IodoethanimidateGenerator
IodoacetamideMeSH
Chemical FormulaC2H4INO
Average Molecular Weight184.9637
Monoisotopic Molecular Weight184.933757175
IUPAC Name2-iodoethanimidic acid
Traditional Nameiodoacetamide
CAS Registry NumberNot Available
SMILES
OC(=N)CI
InChI Identifier
InChI=1S/C2H4INO/c3-1-2(4)5/h1H2,(H2,4,5)
InChI KeyPGLTVOMIXTUURA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as primary carboxylic acid amides. Primary carboxylic acid amides are compounds comprising primary carboxylic acid amide functional group, with the general structure RC(=O)NH2.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentPrimary carboxylic acid amides
Alternative Parents
Substituents
  • Primary carboxylic acid amide
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organoiodide
  • Organohalogen compound
  • Carbonyl group
  • Alkyl iodide
  • Alkyl halide
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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 LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID3596
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
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. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]