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Showing metabocard for Cis,trans-muconate (HMDB0062661)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-03-23 05:24:14 UTC
Update Date2022-03-07 03:17:57 UTC
HMDB IDHMDB0062661
Secondary Accession Numbers
  • HMDB62661
Metabolite Identification
Common NameCis,trans-muconate
DescriptionCis,trans-muconate is also known as (e,Z)-Muconate or cis,trans-1,3-Butadiene-1,4-dicarboxylate.  Cis,trans-muconate is considered to be soluble (in water) and acidic condition. It can be found in Pseudomonas and Escherichia (https://link.springer.com/article/10.1007/BF00250491).
Structure
Data?1563866343
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0062661 (Cis,trans-muconate)


  Mrv1652305171805392D          

 10  9  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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 O   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
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  4  0  0  0
  4  5  2  0  0  0  0
  1  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9  4  1  0  0  0  0
 10  7  1  0  0  0  0
M  END
Download

3D MOL for HMDB0062661 (Cis,trans-muconate)

HMDB0062704
     RDKit          3D
(2E,4E)-5-carboxypenta-2,4-dienoate
 16 15  0  0  0  0  0  0  0  0999 V2000
    0.3383    2.0975    0.6392 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5169    1.7763    0.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5576    2.7011    0.6872 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8744    0.4581   -0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1004   -0.5398   -0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -0.5512   -0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540   -1.6469   -0.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5043   -1.6304   -0.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1539   -2.6524   -0.7518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2074   -0.5186   -0.0083 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5746    3.4904    0.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9632    0.2483   -0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5535   -1.4803   -0.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8487    0.3346    0.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5006   -2.5010   -0.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8778    0.4144   -0.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  8 10  1  0
  3 11  1  0
  4 12  1  0
  5 13  1  0
  6 14  1  0
  7 15  1  0
 10 16  1  0
M  END
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3D SDF for HMDB0062661 (Cis,trans-muconate)


  Mrv1652305171805392D          

 10  9  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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 O   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
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  4  0  0  0
  4  5  2  0  0  0  0
  1  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9  4  1  0  0  0  0
 10  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062661

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)

> <INCHI_KEY>
TXXHDPDFNKHHGW-UHFFFAOYSA-N

> <FORMULA>
C6H6O4

> <MOLECULAR_WEIGHT>
142.11

> <EXACT_MASS>
142.026608673

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
12.796789385170584

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexa-2,4-dienedioic acid

> <ALOGPS_LOGP>
0.67

> <JCHEM_LOGP>
0.486301342

> <ALOGPS_LOGS>
-1.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.654855678562284

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8717705518676584

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
34.9256

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.48e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-hexadienedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0062661 (Cis,trans-muconate)

HMDB0062704
     RDKit          3D
(2E,4E)-5-carboxypenta-2,4-dienoate
 16 15  0  0  0  0  0  0  0  0999 V2000
    0.3383    2.0975    0.6392 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5169    1.7763    0.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5576    2.7011    0.6872 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8744    0.4581   -0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1004   -0.5398   -0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -0.5512   -0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540   -1.6469   -0.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5043   -1.6304   -0.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1539   -2.6524   -0.7518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2074   -0.5186   -0.0083 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5746    3.4904    0.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9632    0.2483   -0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5535   -1.4803   -0.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8487    0.3346    0.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5006   -2.5010   -0.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8778    0.4144   -0.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  8 10  1  0
  3 11  1  0
  4 12  1  0
  5 13  1  0
  6 14  1  0
  7 15  1  0
 10 16  1  0
M  END
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PDB for HMDB0062661 (Cis,trans-muconate)

HEADER    PROTEIN                                 17-MAY-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-MAY-18         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   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.310  -1.334   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.850   4.001   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.000  -2.667   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       6.160   2.667   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4                                                            
CONECT    6    1    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7                                                            
CONECT    9    4                                                            
CONECT   10    7                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0062661 (Cis,trans-muconate)

COMPND    HMDB0062704
HETATM    1  O1  UNL     1       0.338   2.097   0.639  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.517   1.776   0.442  1.00  0.00           C  
HETATM    3  O2  UNL     1       2.558   2.701   0.687  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.874   0.458  -0.041  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.100  -0.540  -0.330  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.332  -0.551  -0.229  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.054  -1.647  -0.556  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.504  -1.630  -0.445  1.00  0.00           C  
HETATM    9  O3  UNL     1      -3.154  -2.652  -0.752  1.00  0.00           O  
HETATM   10  O4  UNL     1      -3.207  -0.519  -0.008  1.00  0.00           O  
HETATM   11  H1  UNL     1       2.575   3.490   0.053  1.00  0.00           H  
HETATM   12  H2  UNL     1       2.963   0.248  -0.193  1.00  0.00           H  
HETATM   13  H3  UNL     1       1.553  -1.480  -0.689  1.00  0.00           H  
HETATM   14  H4  UNL     1      -0.849   0.335   0.115  1.00  0.00           H  
HETATM   15  H5  UNL     1      -0.501  -2.501  -0.892  1.00  0.00           H  
HETATM   16  H6  UNL     1      -2.878   0.414  -0.105  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   11
CONECT    4    5    5   12
CONECT    5    6   13
CONECT    6    7    7   14
CONECT    7    8   15
CONECT    8    9    9   10
CONECT   10   16
END
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SMILES for HMDB0062661 (Cis,trans-muconate)

OC(=O)C=CC=CC(O)=O
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INCHI for HMDB0062661 (Cis,trans-muconate)

InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1,3-Butadiene-1,4-dicarboxylic acidChEBI
2,4-Hexadienedioic acidChEBI
Butadiene-1,4-dicarboxylic acidChEBI
1,3-Butadiene-1,4-dicarboxylateGenerator
2,4-HexadienedioateGenerator
Butadiene-1,4-dicarboxylateGenerator
MuconateGenerator
cis,trans-Muconic acidGenerator
Chemical FormulaC6H6O4
Average Molecular Weight142.11
Monoisotopic Molecular Weight142.026608673
IUPAC Namehexa-2,4-dienedioic acid
Traditional Name2,4-hexadienedioic acid
CAS Registry NumberNot Available
SMILES
OC(=O)C=CC=CC(O)=O
InChI Identifier
InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)
InChI KeyTXXHDPDFNKHHGW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentMedium-chain fatty acids
Alternative Parents
Substituents
  • Medium-chain 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 Descriptors
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility37.4 g/lALOGPS
LogP0.69ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP0.67ALOGPS
logP0.49ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)3.87ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.6 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity34.93 m³·mol⁻¹ChemAxon
Polarizability12.8 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
DeepCCS[M+H]+123.53130932474
DeepCCS[M-H]-119.99330932474
DeepCCS[M-2H]-156.82230932474
DeepCCS[M+Na]+132.09330932474
AllCCS[M+H]+130.932859911
AllCCS[M+H-H2O]+126.832859911
AllCCS[M+NH4]+134.832859911
AllCCS[M+Na]+135.932859911
AllCCS[M-H]-126.532859911
AllCCS[M+Na-2H]-128.632859911
AllCCS[M+HCOO]-130.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Cis,trans-muconateOC(=O)C=CC=CC(O)=O2776.0Standard polar33892256
Cis,trans-muconateOC(=O)C=CC=CC(O)=O1320.6Standard non polar33892256
Cis,trans-muconateOC(=O)C=CC=CC(O)=O1539.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Cis,trans-muconate,1TMS,isomer #1C[Si](C)(C)OC(=O)C=CC=CC(=O)O1583.1Semi standard non polar33892256
Cis,trans-muconate,1TMS,isomer #1C[Si](C)(C)OC(=O)C=CC=CC(=O)O1583.1Semi standard non polar33892256
Cis,trans-muconate,2TMS,isomer #1C[Si](C)(C)OC(=O)C=CC=CC(=O)O[Si](C)(C)C1642.4Semi standard non polar33892256
Cis,trans-muconate,2TMS,isomer #1C[Si](C)(C)OC(=O)C=CC=CC(=O)O[Si](C)(C)C1642.4Semi standard non polar33892256
Cis,trans-muconate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C=CC=CC(=O)O1841.7Semi standard non polar33892256
Cis,trans-muconate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C=CC=CC(=O)O1841.7Semi standard non polar33892256
Cis,trans-muconate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C=CC=CC(=O)O[Si](C)(C)C(C)(C)C2116.3Semi standard non polar33892256
Cis,trans-muconate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C=CC=CC(=O)O[Si](C)(C)C(C)(C)C2116.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Cis,trans-muconate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cis,trans-muconate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cis,trans-muconate 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 - Cis,trans-muconate 10V, Positive-QTOFsplash10-004i-1900000000-af70de4037dff7de94512019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cis,trans-muconate 20V, Positive-QTOFsplash10-004j-9700000000-9bf9b99450c76793d87b2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cis,trans-muconate 40V, Positive-QTOFsplash10-0ug0-9000000000-227dbb1efce65ff24c432019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cis,trans-muconate 10V, Negative-QTOFsplash10-0006-1900000000-70540641b312f5201a472019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cis,trans-muconate 20V, Negative-QTOFsplash10-006x-3900000000-2f635f40772c5e68fd4d2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cis,trans-muconate 40V, Negative-QTOFsplash10-0fi4-9400000000-803dce4e7fbd2d6c9ac72019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cis,trans-muconate 10V, Positive-QTOFsplash10-004j-9600000000-3e5c79b293ac84a6a8312021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cis,trans-muconate 20V, Positive-QTOFsplash10-004i-9200000000-b7fce2b042b06e3cb2762021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cis,trans-muconate 40V, Positive-QTOFsplash10-0udr-9000000000-5b8045afa89b9f96b99d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cis,trans-muconate 10V, Negative-QTOFsplash10-0002-9200000000-5b62b2b14bc9b75cd8482021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cis,trans-muconate 20V, Negative-QTOFsplash10-0fb9-9000000000-20df0bac53b1a654f39b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cis,trans-muconate 40V, Negative-QTOFsplash10-0fb9-9000000000-e2a3f3d1e8945188e0222021-09-23Wishart 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
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
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 LinkMuconic acid
METLIN IDNot Available
PubChem Compound310
PDB IDNot Available
ChEBI ID38407
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.