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Showing metabocard for 1,1,3,3-tetramethylurea (HMDB0062789)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-03-23 06:18:59 UTC
Update Date2023-02-21 17:31:10 UTC
HMDB IDHMDB0062789
Secondary Accession Numbers
  • HMDB62789
Metabolite Identification
Common Name1,1,3,3-tetramethylurea
Description1,1,3,3-tetramethylurea 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. 1,1,3,3-tetramethylurea is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1677000670
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0062789 (1,1,3,3-tetramethylurea)


  Mrv1572004191603462D          

  8  7  0  0  0  0            999 V2000
    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    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
    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
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  5  2  0  0  0  0
M  END
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3D MOL for HMDB0062789 (1,1,3,3-tetramethylurea)

HMDB0062789
     RDKit          3D
1,1,3,3-tetramethylurea
 20 19  0  0  0  0  0  0  0  0999 V2000
    2.4657    0.9039   -0.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2469    0.1845    0.0639 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4559   -0.8624    1.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0205    0.5861   -0.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0861    1.5562   -1.3647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2568    0.0351   -0.2414 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5438   -1.0314    0.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4077    0.6028   -0.9663 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1880    0.9313    0.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1963    1.9069   -0.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8722    0.3036   -1.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5643   -1.0899    1.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9604   -1.8186    0.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2174   -0.4595    2.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6704   -1.0760    0.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3178   -2.0410    0.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0628   -0.9434    1.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2256   -0.1312   -1.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0950    0.9228   -1.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6938    1.5203   -0.4138 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
  4  5  2  0
  4  6  1  0
  6  7  1  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
  7 15  1  0
  7 16  1  0
  7 17  1  0
  8 18  1  0
  8 19  1  0
  8 20  1  0
M  END
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3D SDF for HMDB0062789 (1,1,3,3-tetramethylurea)


  Mrv1572004191603462D          

  8  7  0  0  0  0            999 V2000
    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    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
    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
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  5  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062789

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H12N2O/c1-6(2)5(8)7(3)4/h1-4H3

> <INCHI_KEY>
AVQQQNCBBIEMEU-UHFFFAOYSA-N

> <FORMULA>
C5H12N2O

> <MOLECULAR_WEIGHT>
116.164

> <EXACT_MASS>
116.094963014

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
12.912616834176493

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,1,3,3-tetramethylurea

> <ALOGPS_LOGP>
-0.06

> <JCHEM_LOGP>
-0.46912959900000034

> <ALOGPS_LOGS>
0.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6466106456273657

> <JCHEM_POLAR_SURFACE_AREA>
23.55

> <JCHEM_REFRACTIVITY>
32.7294

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.15e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
temur

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0062789 (1,1,3,3-tetramethylurea)

HMDB0062789
     RDKit          3D
1,1,3,3-tetramethylurea
 20 19  0  0  0  0  0  0  0  0999 V2000
    2.4657    0.9039   -0.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2469    0.1845    0.0639 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4559   -0.8624    1.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0205    0.5861   -0.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0861    1.5562   -1.3647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2568    0.0351   -0.2414 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5438   -1.0314    0.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4077    0.6028   -0.9663 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1880    0.9313    0.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1963    1.9069   -0.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8722    0.3036   -1.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5643   -1.0899    1.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9604   -1.8186    0.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2174   -0.4595    2.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6704   -1.0760    0.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3178   -2.0410    0.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0628   -0.9434    1.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2256   -0.1312   -1.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0950    0.9228   -1.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6938    1.5203   -0.4138 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
  4  5  2  0
  4  6  1  0
  6  7  1  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
  7 15  1  0
  7 16  1  0
  7 17  1  0
  8 18  1  0
  8 19  1  0
  8 20  1  0
M  END
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PDB for HMDB0062789 (1,1,3,3-tetramethylurea)

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0       1.540  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.850   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  N   UNK     0       2.310  -1.334   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0       2.310   1.334   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    6                                                            
CONECT    3    7                                                            
CONECT    4    7                                                            
CONECT    5    6    7    8                                                  
CONECT    6    1    2    5                                                  
CONECT    7    3    4    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 HMDB0062789 (1,1,3,3-tetramethylurea)

COMPND    HMDB0062789
HETATM    1  C1  UNL     1       2.466   0.904  -0.354  1.00  0.00           C  
HETATM    2  N1  UNL     1       1.247   0.185   0.064  1.00  0.00           N  
HETATM    3  C2  UNL     1       1.456  -0.862   1.023  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.020   0.586  -0.510  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.086   1.556  -1.365  1.00  0.00           O  
HETATM    6  N2  UNL     1      -1.257   0.035  -0.241  1.00  0.00           N  
HETATM    7  C4  UNL     1      -1.544  -1.031   0.670  1.00  0.00           C  
HETATM    8  C5  UNL     1      -2.408   0.603  -0.966  1.00  0.00           C  
HETATM    9  H1  UNL     1       3.188   0.931   0.468  1.00  0.00           H  
HETATM   10  H2  UNL     1       2.196   1.907  -0.742  1.00  0.00           H  
HETATM   11  H3  UNL     1       2.872   0.304  -1.204  1.00  0.00           H  
HETATM   12  H4  UNL     1       2.564  -1.090   1.106  1.00  0.00           H  
HETATM   13  H5  UNL     1       0.960  -1.819   0.795  1.00  0.00           H  
HETATM   14  H6  UNL     1       1.217  -0.459   2.047  1.00  0.00           H  
HETATM   15  H7  UNL     1      -2.670  -1.076   0.798  1.00  0.00           H  
HETATM   16  H8  UNL     1      -1.318  -2.041   0.213  1.00  0.00           H  
HETATM   17  H9  UNL     1      -1.063  -0.943   1.664  1.00  0.00           H  
HETATM   18  H10 UNL     1      -3.226  -0.131  -1.062  1.00  0.00           H  
HETATM   19  H11 UNL     1      -2.095   0.923  -1.992  1.00  0.00           H  
HETATM   20  H12 UNL     1      -2.694   1.520  -0.414  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3    4
CONECT    3   12   13   14
CONECT    4    5    5    6
CONECT    6    7    8
CONECT    7   15   16   17
CONECT    8   18   19   20
END
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SMILES for HMDB0062789 (1,1,3,3-tetramethylurea)

CN(C)C(=O)N(C)C
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INCHI for HMDB0062789 (1,1,3,3-tetramethylurea)

InChI=1S/C5H12N2O/c1-6(2)5(8)7(3)4/h1-4H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
N,N,N',n'-tetramethyl-ureaChEBI
TetramethylureaMeSH
Chemical FormulaC5H12N2O
Average Molecular Weight116.164
Monoisotopic Molecular Weight116.094963014
IUPAC Name1,1,3,3-tetramethylurea
Traditional Nametemur
CAS Registry Number632-22-4
SMILES
CN(C)C(=O)N(C)C
InChI Identifier
InChI=1S/C5H12N2O/c1-6(2)5(8)7(3)4/h1-4H3
InChI KeyAVQQQNCBBIEMEU-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
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility715 g/lALOGPS
LogP-0.06ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-0.06ALOGPS
logP-0.47ChemAxon
logS0.79ALOGPS
pKa (Strongest Basic)-1.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area23.55 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity32.73 m³·mol⁻¹ChemAxon
Polarizability12.91 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+125.91931661259
DarkChem[M-H]-120.10131661259
DeepCCS[M+H]+127.36830932474
DeepCCS[M-H]-125.09330932474
DeepCCS[M-2H]-161.18130932474
DeepCCS[M+Na]+136.04930932474
AllCCS[M+H]+130.532859911
AllCCS[M+H-H2O]+126.632859911
AllCCS[M+NH4]+134.232859911
AllCCS[M+Na]+135.332859911
AllCCS[M-H]-126.832859911
AllCCS[M+Na-2H]-130.532859911
AllCCS[M+HCOO]-134.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,1,3,3-tetramethylureaCN(C)C(=O)N(C)C1425.0Standard polar33892256
1,1,3,3-tetramethylureaCN(C)C(=O)N(C)C907.9Standard non polar33892256
1,1,3,3-tetramethylureaCN(C)C(=O)N(C)C992.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 1,1,3,3-tetramethylurea EI-B (Non-derivatized)splash10-00dl-9200000000-e3c90e73a580e1f623652017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1,1,3,3-tetramethylurea EI-B (Non-derivatized)splash10-00dl-9200000000-e3c90e73a580e1f623652018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,1,3,3-tetramethylurea GC-MS (Non-derivatized) - 70eV, Positivesplash10-006x-9000000000-f27bf88a4757ae14cf162017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,1,3,3-tetramethylurea 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 - 1,1,3,3-tetramethylurea 10V, Positive-QTOFsplash10-014i-0900000000-544cdf9295445a0ae7a32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1,3,3-tetramethylurea 20V, Positive-QTOFsplash10-014i-0900000000-70ecb94dca53bf416f0e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1,3,3-tetramethylurea 40V, Positive-QTOFsplash10-014i-4900000000-d777d0047ddf727ea5332016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1,3,3-tetramethylurea 10V, Negative-QTOFsplash10-014i-0900000000-4e15f4e4b4a85ecdb3802016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1,3,3-tetramethylurea 20V, Negative-QTOFsplash10-014i-1900000000-6881e957d369c62059492016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1,3,3-tetramethylurea 40V, Negative-QTOFsplash10-06di-9400000000-65e89f8ec5de48d1fdf62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1,3,3-tetramethylurea 10V, Negative-QTOFsplash10-014i-0900000000-f0b054bccb6252570db22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1,3,3-tetramethylurea 20V, Negative-QTOFsplash10-014i-0900000000-f0b054bccb6252570db22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1,3,3-tetramethylurea 40V, Negative-QTOFsplash10-0006-9000000000-27ed39efa53900097e8b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1,3,3-tetramethylurea 10V, Positive-QTOFsplash10-014i-5900000000-13d98b0c74bd6c5ea27b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1,3,3-tetramethylurea 20V, Positive-QTOFsplash10-00di-9100000000-f67c58ff2491ae081efe2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1,3,3-tetramethylurea 40V, Positive-QTOFsplash10-0006-9000000000-9cf36baccac69593c69f2021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX 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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12437
PDB IDNot Available
ChEBI ID84278
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 ReferencesNot Available