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Showing metabocard for 3-(Dichloromethylene)-2,5-pyrrolidinedione (HMDB0034895)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:49:30 UTC
Update Date2023-02-21 17:24:28 UTC
HMDB IDHMDB0034895
Secondary Accession Numbers
  • HMDB34895
Metabolite Identification
Common Name3-(Dichloromethylene)-2,5-pyrrolidinedione
Description3-(Dichloromethylene)-2,5-pyrrolidinedione belongs to the class of organic compounds known as pyrrolidine-2-ones. These are pyrrolidines which bear a C=O group at position 2 of the pyrrolidine ring. Based on a literature review very few articles have been published on 3-(Dichloromethylene)-2,5-pyrrolidinedione.
Structure
Data?1677000268
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034895 (3-(Dichloromethylene)-2,5-pyrrolidinedione)


  Mrv0541 02241217242D          

 10 10  0  0  0  0            999 V2000
    0.2791   -0.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5458   -0.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8015   -0.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1347   -1.3458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5306   -0.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5865   -1.1150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3142   -1.1163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7657    0.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4317    1.3458    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5865    0.5032    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  5  7  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
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3D MOL for HMDB0034895 (3-(Dichloromethylene)-2,5-pyrrolidinedione)

HMDB0034895
     RDKit          3D
3-(Dichloromethylene)-2,5-pyrrolidinedione
 13 13  0  0  0  0  0  0  0  0999 V2000
   -2.4352   -1.2654    0.8000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5274   -0.5699    0.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2119   -1.1005   -0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6593    0.0806   -0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9679    0.1190    0.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8917   -1.3510    0.4756 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8123    1.6331    0.3980 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2036    1.2370   -0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2072    2.3948   -0.5445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5541    0.8159   -0.0761 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3074   -1.4255   -1.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1172   -1.9683    0.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4160    1.4003   -0.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  5  7  1  0
  4  8  1  0
  8  9  2  0
  8 10  1  0
 10  2  1  0
  3 11  1  0
  3 12  1  0
 10 13  1  0
M  END
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3D SDF for HMDB0034895 (3-(Dichloromethylene)-2,5-pyrrolidinedione)


  Mrv0541 02241217242D          

 10 10  0  0  0  0            999 V2000
    0.2791   -0.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5458   -0.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8015   -0.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1347   -1.3458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5306   -0.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5865   -1.1150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3142   -1.1163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7657    0.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4317    1.3458    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5865    0.5032    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  5  7  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034895

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC(Cl)=C1CC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H3Cl2NO2/c6-4(7)2-1-3(9)8-5(2)10/h1H2,(H,8,9,10)

> <INCHI_KEY>
SKOPRFQCOBOZFB-UHFFFAOYSA-N

> <FORMULA>
C5H3Cl2NO2

> <MOLECULAR_WEIGHT>
179.989

> <EXACT_MASS>
178.954083759

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
14.205239076081586

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(dichloromethylidene)pyrrolidine-2,5-dione

> <ALOGPS_LOGP>
0.78

> <JCHEM_LOGP>
0.2121644746666667

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.574652995385774

> <JCHEM_PKA_STRONGEST_BASIC>
-5.424909772529943

> <JCHEM_POLAR_SURFACE_AREA>
46.17

> <JCHEM_REFRACTIVITY>
47.0589

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(dichloromethylidene)pyrrolidine-2,5-dione

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0034895 (3-(Dichloromethylene)-2,5-pyrrolidinedione)

HMDB0034895
     RDKit          3D
3-(Dichloromethylene)-2,5-pyrrolidinedione
 13 13  0  0  0  0  0  0  0  0999 V2000
   -2.4352   -1.2654    0.8000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5274   -0.5699    0.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2119   -1.1005   -0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6593    0.0806   -0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9679    0.1190    0.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8917   -1.3510    0.4756 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8123    1.6331    0.3980 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2036    1.2370   -0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2072    2.3948   -0.5445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5541    0.8159   -0.0761 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3074   -1.4255   -1.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1172   -1.9683    0.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4160    1.4003   -0.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  5  7  1  0
  4  8  1  0
  8  9  2  0
  8 10  1  0
 10  2  1  0
  3 11  1  0
  3 12  1  0
 10 13  1  0
M  END
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PDB for HMDB0034895 (3-(Dichloromethylene)-2,5-pyrrolidinedione)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       0.521  -0.141   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.019  -0.141   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.496  -1.606   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -0.251  -2.512   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       0.990  -1.606   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.961  -2.081   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       2.453  -2.084   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.429   1.104   0.000  0.00  0.00           C+0
HETATM    9 Cl   UNK     0       0.806   2.512   0.000  0.00  0.00          Cl+0
HETATM   10 Cl   UNK     0       2.961   0.939   0.000  0.00  0.00          Cl+0
CONECT    1    2    5    8                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    6                                                  
CONECT    4    3    5                                                       
CONECT    5    1    4    7                                                  
CONECT    6    3                                                            
CONECT    7    5                                                            
CONECT    8    1    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0034895 (3-(Dichloromethylene)-2,5-pyrrolidinedione)

COMPND    HMDB0034895
HETATM    1  O1  UNL     1      -2.435  -1.265   0.800  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.527  -0.570   0.240  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.212  -1.101  -0.209  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.659   0.081  -0.042  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.968   0.119   0.244  1.00  0.00           C  
HETATM    6 CL1  UNL     1       2.892  -1.351   0.476  1.00  0.00          CL  
HETATM    7 CL2  UNL     1       2.812   1.633   0.398  1.00  0.00          CL  
HETATM    8  C5  UNL     1      -0.204   1.237  -0.255  1.00  0.00           C  
HETATM    9  O2  UNL     1       0.207   2.395  -0.545  1.00  0.00           O  
HETATM   10  N1  UNL     1      -1.554   0.816  -0.076  1.00  0.00           N  
HETATM   11  H1  UNL     1      -0.307  -1.426  -1.263  1.00  0.00           H  
HETATM   12  H2  UNL     1       0.117  -1.968   0.390  1.00  0.00           H  
HETATM   13  H3  UNL     1      -2.416   1.400  -0.158  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   10
CONECT    3    4   11   12
CONECT    4    5    5    8
CONECT    5    6    7
CONECT    8    9    9   10
CONECT   10   13
END
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SMILES for HMDB0034895 (3-(Dichloromethylene)-2,5-pyrrolidinedione)

ClC(Cl)=C1CC(=O)NC1=O
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INCHI for HMDB0034895 (3-(Dichloromethylene)-2,5-pyrrolidinedione)

InChI=1S/C5H3Cl2NO2/c6-4(7)2-1-3(9)8-5(2)10/h1H2,(H,8,9,10)
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC5H3Cl2NO2
Average Molecular Weight179.989
Monoisotopic Molecular Weight178.954083759
IUPAC Name3-(dichloromethylidene)pyrrolidine-2,5-dione
Traditional Name3-(dichloromethylidene)pyrrolidine-2,5-dione
CAS Registry Number170660-62-5
SMILES
ClC(Cl)=C1CC(=O)NC1=O
InChI Identifier
InChI=1S/C5H3Cl2NO2/c6-4(7)2-1-3(9)8-5(2)10/h1H2,(H,8,9,10)
InChI KeySKOPRFQCOBOZFB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrrolidine-2-ones. These are pyrrolidines which bear a C=O group at position 2 of the pyrrolidine ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrrolidines
Sub ClassPyrrolidones
Direct ParentPyrrolidine-2-ones
Alternative Parents
Substituents
  • 2-pyrrolidone
  • Carboxylic acid imide
  • Dicarboximide
  • Carboxylic acid imide, n-unsubstituted
  • Vinylogous halide
  • Ketene acetal or derivatives
  • Lactam
  • Haloalkene
  • Azacycle
  • Vinyl halide
  • Vinyl chloride
  • Chloroalkene
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Organopnictogen compound
  • Carbonyl group
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organooxygen compound
  • Organic oxide
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point192 - 192.5 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility3.15 g/LALOGPS
logP0.78ALOGPS
logP0.21ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)8.57ChemAxon
pKa (Strongest Basic)-5.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.17 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity47.06 m³·mol⁻¹ChemAxon
Polarizability14.21 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+123.92930932474
DeepCCS[M-H]-120.09430932474
DeepCCS[M-2H]-156.82230932474
DeepCCS[M+Na]+132.48630932474
AllCCS[M+H]+135.032859911
AllCCS[M+H-H2O]+130.732859911
AllCCS[M+NH4]+139.032859911
AllCCS[M+Na]+140.232859911
AllCCS[M-H]-129.532859911
AllCCS[M+Na-2H]-131.232859911
AllCCS[M+HCOO]-133.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-(Dichloromethylene)-2,5-pyrrolidinedioneClC(Cl)=C1CC(=O)NC1=O2631.8Standard polar33892256
3-(Dichloromethylene)-2,5-pyrrolidinedioneClC(Cl)=C1CC(=O)NC1=O1433.8Standard non polar33892256
3-(Dichloromethylene)-2,5-pyrrolidinedioneClC(Cl)=C1CC(=O)NC1=O1426.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-(Dichloromethylene)-2,5-pyrrolidinedione,1TMS,isomer #1C[Si](C)(C)N1C(=O)CC(=C(Cl)Cl)C1=O1641.1Semi standard non polar33892256
3-(Dichloromethylene)-2,5-pyrrolidinedione,1TMS,isomer #1C[Si](C)(C)N1C(=O)CC(=C(Cl)Cl)C1=O1558.4Standard non polar33892256
3-(Dichloromethylene)-2,5-pyrrolidinedione,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C(=O)CC(=C(Cl)Cl)C1=O1858.8Semi standard non polar33892256
3-(Dichloromethylene)-2,5-pyrrolidinedione,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C(=O)CC(=C(Cl)Cl)C1=O1806.5Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-(Dichloromethylene)-2,5-pyrrolidinedione GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a7u-4900000000-f64d8b139784bfe868e32017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-(Dichloromethylene)-2,5-pyrrolidinedione GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-(Dichloromethylene)-2,5-pyrrolidinedione 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 - 3-(Dichloromethylene)-2,5-pyrrolidinedione 10V, Positive-QTOFsplash10-004i-0900000000-cfa13855b4ae17cdbf6f2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Dichloromethylene)-2,5-pyrrolidinedione 20V, Positive-QTOFsplash10-004i-0900000000-eff69534c27554daa1aa2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Dichloromethylene)-2,5-pyrrolidinedione 40V, Positive-QTOFsplash10-056r-3900000000-90dfdfb309d9132ae94d2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Dichloromethylene)-2,5-pyrrolidinedione 10V, Negative-QTOFsplash10-004i-0900000000-bbf78cb97bb839cfc2af2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Dichloromethylene)-2,5-pyrrolidinedione 20V, Negative-QTOFsplash10-0a4i-0900000000-69feb8a6afe721e7643f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Dichloromethylene)-2,5-pyrrolidinedione 40V, Negative-QTOFsplash10-004l-7900000000-1cf003b720adb9e33a812016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Dichloromethylene)-2,5-pyrrolidinedione 10V, Negative-QTOFsplash10-004i-0900000000-967219844748bec5e62c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Dichloromethylene)-2,5-pyrrolidinedione 20V, Negative-QTOFsplash10-004i-1900000000-b3ee7f23530f0b8728dd2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Dichloromethylene)-2,5-pyrrolidinedione 40V, Negative-QTOFsplash10-0006-9000000000-90726b17dc36e29c52992021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Dichloromethylene)-2,5-pyrrolidinedione 10V, Positive-QTOFsplash10-004i-0900000000-b83745cdda650fba0d342021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Dichloromethylene)-2,5-pyrrolidinedione 20V, Positive-QTOFsplash10-004i-1900000000-aa2e9496f6cfd80199af2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Dichloromethylene)-2,5-pyrrolidinedione 40V, Positive-QTOFsplash10-05fr-9300000000-691227f80ff49c7ed5ac2021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H 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+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 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 IDFDB013471
KNApSAcK IDNot Available
Chemspider ID136392
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound154811
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .