Hmdb loader

Showing metabocard for N,N-Dimethylacetamide (HMDB0255258)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...Show more...
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 14:51:03 UTC
Update Date2022-11-23 22:29:17 UTC
HMDB IDHMDB0255258
Secondary Accession NumbersNone
Metabolite Identification
Common NameN,N-Dimethylacetamide
Description This compound has been identified in human blood as reported by (PMID: 31557052 ). N,n-dimethylacetamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N,N-Dimethylacetamide 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0255258 (N,N-Dimethylacetamide)

Structure #1
  Mrv0541 02241207142D          

  6  5  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    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    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
    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  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
M  END
Download

3D MOL for HMDB0255258 (N,N-Dimethylacetamide)

HMDB0255258
     RDKit          3D
N,N-DIMETHYLACETAMIDE
 15 14  0  0  0  0  0  0  0  0999 V2000
    2.0195    0.3495    0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8926   -0.5852   -0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2158   -1.7347   -0.5948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4320   -0.1534   -0.0580 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4818   -1.0977   -0.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8330    1.1547    0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0836    0.3900    1.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7584    1.3141   -0.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9777    0.0007   -0.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4782   -0.7626   -0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2652   -2.0544    0.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4993   -1.1996   -1.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0250    1.7763    0.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4486    0.9912    1.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5344    1.6110   -0.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  0
  6 15  1  0
M  END
Download

3D SDF for HMDB0255258 (N,N-Dimethylacetamide)

Structure #1
  Mrv0541 02241207142D          

  6  5  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    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    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
    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  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255258

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H9NO/c1-4(6)5(2)3/h1-3H3

> <INCHI_KEY>
FXHOOIRPVKKKFG-UHFFFAOYSA-N

> <FORMULA>
C4H9NO

> <MOLECULAR_WEIGHT>
87.1204

> <EXACT_MASS>
87.068413915

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
9.623184191035651

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N,N-dimethylacetamide

> <ALOGPS_LOGP>
-0.59

> <JCHEM_LOGP>
-0.5829361966666669

> <ALOGPS_LOGS>
0.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9066611052189483

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
24.2593

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.43e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimethylacetamide

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0255258 (N,N-Dimethylacetamide)

HMDB0255258
     RDKit          3D
N,N-DIMETHYLACETAMIDE
 15 14  0  0  0  0  0  0  0  0999 V2000
    2.0195    0.3495    0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8926   -0.5852   -0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2158   -1.7347   -0.5948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4320   -0.1534   -0.0580 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4818   -1.0977   -0.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8330    1.1547    0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0836    0.3900    1.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7584    1.3141   -0.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9777    0.0007   -0.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4782   -0.7626   -0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2652   -2.0544    0.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4993   -1.1996   -1.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0250    1.7763    0.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4486    0.9912    1.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5344    1.6110   -0.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  0
  6 15  1  0
M  END
Download

PDB for HMDB0255258 (N,N-Dimethylacetamide)

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   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       2.310   1.334   0.000  0.00  0.00           N+0
HETATM    6  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    5                                                            
CONECT    4    1    5    6                                                  
CONECT    5    2    3    4                                                  
CONECT    6    4                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
Download

3D PDB for HMDB0255258 (N,N-Dimethylacetamide)

COMPND    HMDB0255258
HETATM    1  C1  UNL     1       2.020   0.350   0.114  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.893  -0.585  -0.204  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.216  -1.735  -0.595  1.00  0.00           O  
HETATM    4  N1  UNL     1      -0.432  -0.153  -0.058  1.00  0.00           N  
HETATM    5  C3  UNL     1      -1.482  -1.098  -0.379  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.833   1.155   0.386  1.00  0.00           C  
HETATM    7  H1  UNL     1       2.084   0.390   1.211  1.00  0.00           H  
HETATM    8  H2  UNL     1       1.758   1.314  -0.340  1.00  0.00           H  
HETATM    9  H3  UNL     1       2.978   0.001  -0.345  1.00  0.00           H  
HETATM   10  H4  UNL     1      -2.478  -0.763  -0.030  1.00  0.00           H  
HETATM   11  H5  UNL     1      -1.265  -2.054   0.127  1.00  0.00           H  
HETATM   12  H6  UNL     1      -1.499  -1.200  -1.494  1.00  0.00           H  
HETATM   13  H7  UNL     1       0.025   1.776   0.631  1.00  0.00           H  
HETATM   14  H8  UNL     1      -1.449   0.991   1.319  1.00  0.00           H  
HETATM   15  H9  UNL     1      -1.534   1.611  -0.342  1.00  0.00           H  
CONECT    1    2    7    8    9
CONECT    2    3    3    4
CONECT    4    5    6
CONECT    5   10   11   12
CONECT    6   13   14   15
END
Download

SMILES for HMDB0255258 (N,N-Dimethylacetamide)

CN(C)C(C)=O
Download

INCHI for HMDB0255258 (N,N-Dimethylacetamide)

InChI=1S/C4H9NO/c1-4(6)5(2)3/h1-3H3
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
DimethylacetamideChEBI
Chemical FormulaC4H9NO
Average Molecular Weight87.1204
Monoisotopic Molecular Weight87.068413915
IUPAC NameN,N-dimethylacetamide
Traditional Namedimethylacetamide
CAS Registry NumberNot Available
SMILES
CN(C)C(C)=O
InChI Identifier
InChI=1S/C4H9NO/c1-4(6)5(2)3/h1-3H3
InChI KeyFXHOOIRPVKKKFG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tertiary carboxylic acid amides. Tertiary carboxylic acid amides are compounds containing an amide derivative of carboxylic acid, with the general structure RN(R1)C(R2)=O (R1-R2 any atom but H).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentTertiary carboxylic acid amides
Alternative Parents
Substituents
  • Acetamide
  • Tertiary carboxylic acid amide
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • 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 IDNot Available
KEGG Compound IDC20339
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDimethylacetamide
METLIN IDNot Available
PubChem Compound31374
PDB IDNot Available
ChEBI ID84254
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 ]