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Showing metabocard for Dimethylurea (HMDB0029198)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-08 14:59:30 UTC
Update Date2023-02-21 17:18:40 UTC
HMDB IDHMDB0029198
Secondary Accession Numbers
  • HMDB29198
Metabolite Identification
Common NameDimethylurea
DescriptionDimethylurea belongs to the class of organic compounds known as ureas. Ureas are compounds containing two amine groups joined by a carbonyl (C=O) functional group. Dimethylurea is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review very few articles have been published on Dimethylurea.
Structure
Data?1676999920
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029198 (Dimethylurea)

 
  Mrv0541 05141210142D          
 
  6  5  0  0  0  0            999 V2000
   18.4702  -15.4128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8001  -14.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1300  -15.4128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8001  -14.0726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3761  -15.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2379  -15.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  1  6  1  0  0  0  0
M  END
Download

3D MOL for HMDB0029198 (Dimethylurea)

HMDB0029198
     RDKit          3D
Dimethylurea
 14 13  0  0  0  0  0  0  0  0999 V2000
   -2.4940   -0.0490    0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1747   -0.3832   -0.3385 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0366    0.1245    0.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2109    0.8595    1.3057 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2518   -0.2120   -0.1676 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4694    0.2791    0.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2666   -0.6873   -0.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6461    1.0350   -0.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5616   -0.2723    1.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0819   -1.0041   -1.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3788   -0.8292   -0.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2259    0.4538   -0.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8814   -0.5284    1.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    1.2135    1.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  5 11  1  0
  6 12  1  0
  6 13  1  0
  6 14  1  0
M  END
Download

3D SDF for HMDB0029198 (Dimethylurea)

 
  Mrv0541 05141210142D          
 
  6  5  0  0  0  0            999 V2000
   18.4702  -15.4128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8001  -14.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1300  -15.4128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8001  -14.0726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3761  -15.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2379  -15.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  1  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029198

> <DATABASE_NAME>
hmdb

> <SMILES>
CNC(=O)NC

> <INCHI_IDENTIFIER>
InChI=1S/C3H8N2O/c1-4-3(6)5-2/h1-2H3,(H2,4,5,6)

> <INCHI_KEY>
MGJKQDOBUOMPEZ-UHFFFAOYSA-N

> <FORMULA>
C3H8N2O

> <MOLECULAR_WEIGHT>
88.1084

> <EXACT_MASS>
88.063662888

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
9.132914389601591

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-dimethylurea

> <ALOGPS_LOGP>
-1.27

> <JCHEM_LOGP>
-0.9164817303333335

> <ALOGPS_LOGS>
0.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.624730435299757

> <JCHEM_PKA_STRONGEST_BASIC>
-2.014941993847047

> <JCHEM_POLAR_SURFACE_AREA>
41.129999999999995

> <JCHEM_REFRACTIVITY>
22.936

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.65e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimethylurea

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0029198 (Dimethylurea)

HMDB0029198
     RDKit          3D
Dimethylurea
 14 13  0  0  0  0  0  0  0  0999 V2000
   -2.4940   -0.0490    0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1747   -0.3832   -0.3385 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0366    0.1245    0.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2109    0.8595    1.3057 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2518   -0.2120   -0.1676 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4694    0.2791    0.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2666   -0.6873   -0.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6461    1.0350   -0.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5616   -0.2723    1.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0819   -1.0041   -1.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3788   -0.8292   -0.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2259    0.4538   -0.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8814   -0.5284    1.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    1.2135    1.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  5 11  1  0
  6 12  1  0
  6 13  1  0
  6 14  1  0
M  END
Download

PDB for HMDB0029198 (Dimethylurea)

HEADER    PROTEIN                                 14-MAY-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-12         0                                  
HETATM    1  N   UNK     0      34.478 -28.771   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      33.227 -27.911   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      31.976 -28.771   0.000  0.00  0.00           N+0
HETATM    4  O   UNK     0      33.227 -26.269   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      30.569 -28.145   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      35.911 -28.087   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2    5                                                       
CONECT    4    2                                                            
CONECT    5    3                                                            
CONECT    6    1                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for HMDB0029198 (Dimethylurea)

COMPND    HMDB0029198
HETATM    1  C1  UNL     1      -2.494  -0.049   0.142  1.00  0.00           C  
HETATM    2  N1  UNL     1      -1.175  -0.383  -0.339  1.00  0.00           N  
HETATM    3  C2  UNL     1      -0.037   0.124   0.315  1.00  0.00           C  
HETATM    4  O1  UNL     1      -0.211   0.859   1.306  1.00  0.00           O  
HETATM    5  N2  UNL     1       1.252  -0.212  -0.168  1.00  0.00           N  
HETATM    6  C3  UNL     1       2.469   0.279   0.462  1.00  0.00           C  
HETATM    7  H1  UNL     1      -3.267  -0.687  -0.344  1.00  0.00           H  
HETATM    8  H2  UNL     1      -2.646   1.035  -0.079  1.00  0.00           H  
HETATM    9  H3  UNL     1      -2.562  -0.272   1.228  1.00  0.00           H  
HETATM   10  H4  UNL     1      -1.082  -1.004  -1.174  1.00  0.00           H  
HETATM   11  H5  UNL     1       1.379  -0.829  -0.999  1.00  0.00           H  
HETATM   12  H6  UNL     1       3.226   0.454  -0.330  1.00  0.00           H  
HETATM   13  H7  UNL     1       2.881  -0.528   1.112  1.00  0.00           H  
HETATM   14  H8  UNL     1       2.265   1.213   1.028  1.00  0.00           H  
CONECT    1    2    7    8    9
CONECT    2    3   10
CONECT    3    4    4    5
CONECT    5    6   11
CONECT    6   12   13   14
END
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SMILES for HMDB0029198 (Dimethylurea)

CNC(=O)NC
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INCHI for HMDB0029198 (Dimethylurea)

InChI=1S/C3H8N2O/c1-4-3(6)5-2/h1-2H3,(H2,4,5,6)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1,3-DimethylureaChEBI
N,N'-dimethylureaHMDB
N,N-Dimethyl-ureaHMDB
Chemical FormulaC3H8N2O
Average Molecular Weight88.1084
Monoisotopic Molecular Weight88.063662888
IUPAC Name1,3-dimethylurea
Traditional Namedimethylurea
CAS Registry NumberNot Available
SMILES
CNC(=O)NC
InChI Identifier
InChI=1S/C3H8N2O/c1-4-3(6)5-2/h1-2H3,(H2,4,5,6)
InChI KeyMGJKQDOBUOMPEZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as ureas. Ureas are compounds containing two amine groups joined by a carbonyl (C=O) functional group.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic carbonic acids and derivatives
Sub ClassUreas
Direct ParentUreas
Alternative Parents
Substituents
  • Urea
  • 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
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point108.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Boiling Point269.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility16150 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP-0.490The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility165 g/LALOGPS
logP-1.3ALOGPS
logP-0.92ChemAxon
logS0.27ALOGPS
pKa (Strongest Acidic)15.62ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area41.13 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity22.94 m³·mol⁻¹ChemAxon
Polarizability9.13 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+117.05531661259
DarkChem[M-H]-111.57531661259
DeepCCS[M+H]+118.84830932474
DeepCCS[M-H]-116.95130932474
DeepCCS[M-2H]-152.48830932474
DeepCCS[M+Na]+126.97330932474
AllCCS[M+H]+127.332859911
AllCCS[M+H-H2O]+123.132859911
AllCCS[M+NH4]+131.332859911
AllCCS[M+Na]+132.432859911
AllCCS[M-H]-126.032859911
AllCCS[M+Na-2H]-130.932859911
AllCCS[M+HCOO]-136.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
DimethylureaCNC(=O)NC1681.5Standard polar33892256
DimethylureaCNC(=O)NC973.3Standard non polar33892256
DimethylureaCNC(=O)NC1112.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Dimethylurea,1TMS,isomer #1CNC(=O)N(C)[Si](C)(C)C1115.4Semi standard non polar33892256
Dimethylurea,1TMS,isomer #1CNC(=O)N(C)[Si](C)(C)C1076.7Standard non polar33892256
Dimethylurea,2TMS,isomer #1CN(C(=O)N(C)[Si](C)(C)C)[Si](C)(C)C1167.6Semi standard non polar33892256
Dimethylurea,2TMS,isomer #1CN(C(=O)N(C)[Si](C)(C)C)[Si](C)(C)C1175.1Standard non polar33892256
Dimethylurea,1TBDMS,isomer #1CNC(=O)N(C)[Si](C)(C)C(C)(C)C1298.7Semi standard non polar33892256
Dimethylurea,1TBDMS,isomer #1CNC(=O)N(C)[Si](C)(C)C(C)(C)C1226.0Standard non polar33892256
Dimethylurea,2TBDMS,isomer #1CN(C(=O)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1601.6Semi standard non polar33892256
Dimethylurea,2TBDMS,isomer #1CN(C(=O)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1591.7Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Dimethylurea GC-MS (Non-derivatized) - 70eV, Positivesplash10-0540-9000000000-0703c53b5119010022c22017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dimethylurea GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethylurea 10V, Positive-QTOFsplash10-000i-9000000000-98523857f96ff15ab1ed2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethylurea 20V, Positive-QTOFsplash10-000i-9000000000-9bd18fb837bdf17cd1f82016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethylurea 40V, Positive-QTOFsplash10-03n9-9000000000-b69c1646f9bd2764416a2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethylurea 10V, Negative-QTOFsplash10-000i-9000000000-04c1e2155ff2fac0dd092016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethylurea 20V, Negative-QTOFsplash10-0a4r-9000000000-401537c8e9aa4dec63362016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethylurea 40V, Negative-QTOFsplash10-0a4l-9000000000-874e78c5d5a2a6dd42ae2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethylurea 10V, Positive-QTOFsplash10-052r-9000000000-199d1a2578ff51383f082021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethylurea 20V, Positive-QTOFsplash10-0a4i-9000000000-f074b1eaf28dfdc9c3d42021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethylurea 40V, Positive-QTOFsplash10-0a4i-9000000000-13480378ef45df0bc7d72021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethylurea 10V, Negative-QTOFsplash10-052r-9000000000-ce14126398f7272dd5b42021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethylurea 20V, Negative-QTOFsplash10-0a4i-9000000000-d1d4c22ab2db31cdb6ab2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethylurea 40V, Negative-QTOFsplash10-052f-9000000000-32541f844552a79af34c2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDNot Available
KNApSAcK IDNot Available
Chemspider ID7021
KEGG Compound IDC16364
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDimethylurea
METLIN IDNot Available
PubChem Compound7293
PDB IDMMU
ChEBI ID80472
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1147651
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available