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Showing metabocard for 2,3-Methylenesuccinic acid (HMDB0059762)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2013-02-26 19:02:46 UTC
Update Date2023-02-21 17:29:21 UTC
HMDB IDHMDB0059762
Secondary Accession Numbers
  • HMDB59762
Metabolite Identification
Common Name2,3-Methylenesuccinic acid
Description2,3-Methylenesuccinic acid belongs to the class of organic compounds known as branched fatty acids. These are fatty acids containing a branched chain. 2,3-Methylenesuccinic acid is a weakly acidic compound (based on its pKa).
Structure
Data?1677000561
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0059762 (2,3-Methylenesuccinic acid)


  Mrv0541 02261312022D          

 10  9  0  0  0  0            999 V2000
    1.9520    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
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3D MOL for HMDB0059762 (2,3-Methylenesuccinic acid)

HMDB0059762
     RDKit          3D
2,3-Methylenesuccinic acid
 16 15  0  0  0  0  0  0  0  0999 V2000
   -0.4978    1.5969    0.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6036    0.3089    0.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5785   -0.3735   -0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5112   -1.6381   -0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9102    0.2245   -0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8512   -0.5324   -0.6166 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2984    1.4847    0.1475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9231   -0.2937    0.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9139    0.4288    0.8172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2109   -1.5680    0.0307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4081    2.0708    1.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3880    2.1483    0.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4627   -2.0871   -0.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3780   -2.1778   -0.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6534    2.1348   -0.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7182   -1.7271   -0.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  3  5  1  0
  5  6  2  0
  5  7  1  0
  2  8  1  0
  8  9  2  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  4 13  1  0
  4 14  1  0
  7 15  1  0
 10 16  1  0
M  END
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3D SDF for HMDB0059762 (2,3-Methylenesuccinic acid)


  Mrv0541 02261312022D          

 10  9  0  0  0  0            999 V2000
    1.9520    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059762

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H6O4/c1-3(5(7)8)4(2)6(9)10/h1-2H2,(H,7,8)(H,9,10)

> <INCHI_KEY>
PQGVRLYVSSROJJ-UHFFFAOYSA-N

> <FORMULA>
C6H6O4

> <MOLECULAR_WEIGHT>
142.1094

> <EXACT_MASS>
142.02660868

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
12.397119492395356

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dimethylidenebutanedioic acid

> <ALOGPS_LOGP>
0.66

> <JCHEM_LOGP>
0.5041323313333334

> <ALOGPS_LOGS>
-1.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.5211361001871255

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6955113862624334

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
32.2928

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimethylidenebutanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0059762 (2,3-Methylenesuccinic acid)

HMDB0059762
     RDKit          3D
2,3-Methylenesuccinic acid
 16 15  0  0  0  0  0  0  0  0999 V2000
   -0.4978    1.5969    0.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6036    0.3089    0.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5785   -0.3735   -0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5112   -1.6381   -0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9102    0.2245   -0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8512   -0.5324   -0.6166 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2984    1.4847    0.1475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9231   -0.2937    0.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9139    0.4288    0.8172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2109   -1.5680    0.0307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4081    2.0708    1.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3880    2.1483    0.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4627   -2.0871   -0.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3780   -2.1778   -0.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6534    2.1348   -0.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7182   -1.7271   -0.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  3  5  1  0
  5  6  2  0
  5  7  1  0
  2  8  1  0
  8  9  2  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  4 13  1  0
  4 14  1  0
  7 15  1  0
 10 16  1  0
M  END
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PDB for HMDB0059762 (2,3-Methylenesuccinic acid)

HEADER    PROTEIN                                 26-FEB-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-FEB-13         0                                  
HETATM    1  C   UNK     0       3.644   3.644   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310  -0.206   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.357   1.334   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       0.976   3.644   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.311   2.104   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       4.977  -0.206   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    2    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0059762 (2,3-Methylenesuccinic acid)

COMPND    HMDB0059762
HETATM    1  C1  UNL     1      -0.498   1.597   0.728  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.604   0.309   0.329  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.578  -0.374  -0.123  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.511  -1.638  -0.522  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.910   0.224  -0.187  1.00  0.00           C  
HETATM    6  O1  UNL     1       2.851  -0.532  -0.617  1.00  0.00           O  
HETATM    7  O2  UNL     1       2.298   1.485   0.147  1.00  0.00           O  
HETATM    8  C6  UNL     1      -1.923  -0.294   0.389  1.00  0.00           C  
HETATM    9  O3  UNL     1      -2.914   0.429   0.817  1.00  0.00           O  
HETATM   10  O4  UNL     1      -2.211  -1.568   0.031  1.00  0.00           O  
HETATM   11  H1  UNL     1      -1.408   2.071   1.059  1.00  0.00           H  
HETATM   12  H2  UNL     1       0.388   2.148   0.735  1.00  0.00           H  
HETATM   13  H3  UNL     1       1.463  -2.087  -0.853  1.00  0.00           H  
HETATM   14  H4  UNL     1      -0.378  -2.178  -0.524  1.00  0.00           H  
HETATM   15  H5  UNL     1       2.653   2.135  -0.562  1.00  0.00           H  
HETATM   16  H6  UNL     1      -2.718  -1.727  -0.848  1.00  0.00           H  
CONECT    1    2    2   11   12
CONECT    2    3    8
CONECT    3    4    4    5
CONECT    4   13   14
CONECT    5    6    6    7
CONECT    7   15
CONECT    8    9    9   10
CONECT   10   16
END
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SMILES for HMDB0059762 (2,3-Methylenesuccinic acid)

OC(=O)C(=C)C(=C)C(O)=O
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INCHI for HMDB0059762 (2,3-Methylenesuccinic acid)

InChI=1S/C6H6O4/c1-3(5(7)8)4(2)6(9)10/h1-2H2,(H,7,8)(H,9,10)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2,3-MethylenesuccinateGenerator
DimethylidenebutanedioateGenerator
Chemical FormulaC6H6O4
Average Molecular Weight142.1094
Monoisotopic Molecular Weight142.02660868
IUPAC Namedimethylidenebutanedioic acid
Traditional Namedimethylidenebutanedioic acid
CAS Registry NumberNot Available
SMILES
OC(=O)C(=C)C(=C)C(O)=O
InChI Identifier
InChI=1S/C6H6O4/c1-3(5(7)8)4(2)6(9)10/h1-2H2,(H,7,8)(H,9,10)
InChI KeyPQGVRLYVSSROJJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as branched fatty acids. These are fatty acids containing a branched chain.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentBranched fatty acids
Alternative Parents
Substituents
  • Branched fatty acid
  • Unsaturated fatty acid
  • Dicarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
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
PropertyValueSource
Water Solubility3.2 g/LALOGPS
logP0.66ALOGPS
logP0.5ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)3.7ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.6 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity32.29 m³·mol⁻¹ChemAxon
Polarizability12.4 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]+133.30331661259
DarkChem[M-H]-128.89631661259
DeepCCS[M+H]+126.36930932474
DeepCCS[M-H]-122.50430932474
DeepCCS[M-2H]-159.95930932474
DeepCCS[M+Na]+135.38730932474
AllCCS[M+H]+132.732859911
AllCCS[M+H-H2O]+128.632859911
AllCCS[M+NH4]+136.532859911
AllCCS[M+Na]+137.532859911
AllCCS[M-H]-124.432859911
AllCCS[M+Na-2H]-126.632859911
AllCCS[M+HCOO]-129.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,3-Methylenesuccinic acidOC(=O)C(=C)C(=C)C(O)=O2098.5Standard polar33892256
2,3-Methylenesuccinic acidOC(=O)C(=C)C(=C)C(O)=O1133.7Standard non polar33892256
2,3-Methylenesuccinic acidOC(=O)C(=C)C(=C)C(O)=O1262.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2,3-Methylenesuccinic acid,1TMS,isomer #1C=C(C(=C)C(=O)O[Si](C)(C)C)C(=O)O1311.4Semi standard non polar33892256
2,3-Methylenesuccinic acid,2TMS,isomer #1C=C(C(=C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C1372.8Semi standard non polar33892256
2,3-Methylenesuccinic acid,1TBDMS,isomer #1C=C(C(=C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O1532.7Semi standard non polar33892256
2,3-Methylenesuccinic acid,2TBDMS,isomer #1C=C(C(=C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C1797.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-Methylenesuccinic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-9300000000-8bc6255b213c9c422dde2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-Methylenesuccinic acid GC-MS (2 TMS) - 70eV, Positivesplash10-00di-9330000000-7dd3fecc4df2109e66fb2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-Methylenesuccinic acid 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 - 2,3-Methylenesuccinic acid 10V, Positive-QTOFsplash10-002f-3900000000-1a68df631f73b6fe89e62017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Methylenesuccinic acid 20V, Positive-QTOFsplash10-0fba-9300000000-84a686f08b30489040c72017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Methylenesuccinic acid 40V, Positive-QTOFsplash10-0ufr-9000000000-eb6590d0bbec05b0387e2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Methylenesuccinic acid 10V, Negative-QTOFsplash10-0006-3900000000-d087ade56bafb1d58e042017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Methylenesuccinic acid 20V, Negative-QTOFsplash10-0007-9500000000-4cbdef9848134c8a00642017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Methylenesuccinic acid 40V, Negative-QTOFsplash10-0udi-9000000000-909b4de89840136f0bd62017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Methylenesuccinic acid 10V, Positive-QTOFsplash10-0059-9200000000-139e79c9cac030ae36622021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Methylenesuccinic acid 20V, Positive-QTOFsplash10-0udi-9000000000-7686dd72c445c54b73442021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Methylenesuccinic acid 40V, Positive-QTOFsplash10-0udi-9000000000-ca3d5386048104e3db732021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Methylenesuccinic acid 10V, Negative-QTOFsplash10-0005-9500000000-1c81c7720e96b396c06b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Methylenesuccinic acid 20V, Negative-QTOFsplash10-0udj-9000000000-f8eb547ef95f40f19ef92021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Methylenesuccinic acid 40V, Negative-QTOFsplash10-0udi-9000000000-4d245331716417aff6f42021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart 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 LocationsNot Available
Biospecimen Locations
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected 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 IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound284624
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. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.