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Showing metabocard for Methyl propenyl ketone (HMDB0001184)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2023-02-21 17:15:30 UTC
HMDB IDHMDB0001184
Secondary Accession Numbers
  • HMDB01184
Metabolite Identification
Common NameMethyl propenyl ketone
DescriptionMethyl propenyl ketone, also known as (3E)-3-penten-2-one or 2-oxo-3-pentene, belongs to the class of organic compounds known as enones. Enones are compounds containing the enone functional group, with the structure RC(=O)CR'. Thus, methyl propenyl ketone is considered to be an oxygenated hydrocarbon lipid molecule. Methyl propenyl ketone is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Methyl propenyl ketone, with regard to humans, has been found to be associated with several diseases such as nonalcoholic fatty liver disease and ulcerative colitis. Methyl propenyl ketone has also been linked to the inborn metabolic disorder celiac disease. Methyl propenyl ketone is occasionally found as a volatile component of normal human biofluids. It is found as a volatile in the hawthorn fruit upon ripening, and also is part of the scent components of the urine of some animals. Methyl propenyl ketone is a volatile organic compound.
Structure
Data?1676999730
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0001184 (Methyl propenyl ketone)


  Mrv1652304202019262D          

  6  5  0  0  0  0            999 V2000
   18.2463   -2.9345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5318   -4.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2463   -3.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8171   -3.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9608   -4.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1026   -4.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  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
  4  6  1  0  0  0  0
M  END
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3D MOL for HMDB0001184 (Methyl propenyl ketone)

HMDB0001184
     RDKit          3D
Methyl propenyl ketone
 14 13  0  0  0  0  0  0  0  0999 V2000
   -2.2669   -0.2441   -0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8055   -0.0289   -0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1873   -0.3458    0.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2512   -0.1215    0.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0969    0.4576   -0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7593   -0.4558    2.0538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6944    0.7523   -0.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5015   -0.9230   -1.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7094   -0.5562    0.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2126    0.3963   -1.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7952   -0.7725    1.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4870   -0.3318   -0.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5985    1.2312   -0.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9800    0.9422    0.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  3 11  1  0
  5 12  1  0
  5 13  1  0
  5 14  1  0
M  END
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3D SDF for HMDB0001184 (Methyl propenyl ketone)


  Mrv1652304202019262D          

  6  5  0  0  0  0            999 V2000
   18.2463   -2.9345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5318   -4.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2463   -3.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8171   -3.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9608   -4.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1026   -4.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  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
  4  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001184

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H8O/c1-3-4-5(2)6/h3-4H,1-2H3/b4-3+

> <INCHI_KEY>
LABTWGUMFABVFG-ONEGZZNKSA-N

> <FORMULA>
C5H8O

> <MOLECULAR_WEIGHT>
84.1164

> <EXACT_MASS>
84.057514878

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
9.649396744260631

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E)-pent-3-en-2-one

> <ALOGPS_LOGP>
1.48

> <JCHEM_LOGP>
1.24920781

> <ALOGPS_LOGS>
-0.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.861101976908156

> <JCHEM_PKA_STRONGEST_BASIC>
-4.45398986351502

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
26.516

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.22e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(E)-3-penten-2-one

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0001184 (Methyl propenyl ketone)

HMDB0001184
     RDKit          3D
Methyl propenyl ketone
 14 13  0  0  0  0  0  0  0  0999 V2000
   -2.2669   -0.2441   -0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8055   -0.0289   -0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1873   -0.3458    0.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2512   -0.1215    0.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0969    0.4576   -0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7593   -0.4558    2.0538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6944    0.7523   -0.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5015   -0.9230   -1.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7094   -0.5562    0.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2126    0.3963   -1.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7952   -0.7725    1.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4870   -0.3318   -0.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5985    1.2312   -0.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9800    0.9422    0.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  3 11  1  0
  5 12  1  0
  5 13  1  0
  5 14  1  0
M  END
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PDB for HMDB0001184 (Methyl propenyl ketone)

HEADER    PROTEIN                                 20-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-20         0                                  
HETATM    1  O   UNK     0      34.060  -5.478   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      32.726  -7.788   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      34.060  -7.018   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      31.392  -7.018   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      35.393  -7.788   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      30.058  -7.788   0.000  0.00  0.00           C+0
CONECT    1    3                                                            
CONECT    2    3    4                                                       
CONECT    3    1    2    5                                                  
CONECT    4    2    6                                                       
CONECT    5    3                                                            
CONECT    6    4                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for HMDB0001184 (Methyl propenyl ketone)

COMPND    HMDB0001184
HETATM    1  C1  UNL     1      -2.267  -0.244  -0.552  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.805  -0.029  -0.353  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.187  -0.346   0.774  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.251  -0.122   0.939  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.097   0.458  -0.108  1.00  0.00           C  
HETATM    6  O1  UNL     1       1.759  -0.456   2.054  1.00  0.00           O  
HETATM    7  H1  UNL     1      -2.694   0.752  -0.790  1.00  0.00           H  
HETATM    8  H2  UNL     1      -2.501  -0.923  -1.370  1.00  0.00           H  
HETATM    9  H3  UNL     1      -2.709  -0.556   0.429  1.00  0.00           H  
HETATM   10  H4  UNL     1      -0.213   0.396  -1.135  1.00  0.00           H  
HETATM   11  H5  UNL     1      -0.795  -0.773   1.553  1.00  0.00           H  
HETATM   12  H6  UNL     1       2.487  -0.332  -0.810  1.00  0.00           H  
HETATM   13  H7  UNL     1       1.598   1.231  -0.705  1.00  0.00           H  
HETATM   14  H8  UNL     1       2.980   0.942   0.366  1.00  0.00           H  
CONECT    1    2    7    8    9
CONECT    2    3    3   10
CONECT    3    4   11
CONECT    4    5    6    6
CONECT    5   12   13   14
END
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SMILES for HMDB0001184 (Methyl propenyl ketone)

C\C=C\C(C)=O
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INCHI for HMDB0001184 (Methyl propenyl ketone)

InChI=1S/C5H8O/c1-3-4-5(2)6/h3-4H,1-2H3/b4-3+
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(3E)-Penten-2-oneChEBI
(e)-3-Penten-2-oneChEBI
(e)-Pent-3-en-2-oneChEBI
trans-3-Penten-2-oneChEBI
(3E)-3-Penten-2-oneHMDB
(3E)-Pent-3-en-2-oneHMDB
2-oxo-3-PenteneHMDB
3-Penten-2-oneHMDB
3-Penten-2-one (methyl vinyl ketone)HMDB
Ethylidene acetoneHMDB
FEMA no. 3417HMDB
Methyl 1-propenyl ketoneHMDB
Pent-3-en-2-oneHMDB
2-oxo-(3E)-PenteneChEBI
Chemical FormulaC5H8O
Average Molecular Weight84.1164
Monoisotopic Molecular Weight84.057514878
IUPAC Name(3E)-pent-3-en-2-one
Traditional Name(E)-3-penten-2-one
CAS Registry Number625-33-2
SMILES
C\C=C\C(C)=O
InChI Identifier
InChI=1S/C5H8O/c1-3-4-5(2)6/h3-4H,1-2H3/b4-3+
InChI KeyLABTWGUMFABVFG-ONEGZZNKSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as enones. Enones are compounds containing the enone functional group, with the structure RC(=O)CR'.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentEnones
Alternative Parents
Substituents
  • Enone
  • Acryloyl-group
  • Ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point122.5 °CNot Available
Water Solubility46180 mg/l @ 25 °C (est)The Good Scents Company Information System
LogP0.52HANSCH,C ET AL. (1995)
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility32.2 g/LALOGPS
logP1.48ALOGPS
logP1.25ChemAxon
logS-0.42ALOGPS
pKa (Strongest Acidic)19.86ChemAxon
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity26.52 m³·mol⁻¹ChemAxon
Polarizability9.65 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
AllCCS[M+H]+120.49232859911
AllCCS[M-H]-127.08932859911
DeepCCS[M+H]+126.08730932474
DeepCCS[M-H]-124.19130932474
DeepCCS[M-2H]-159.84530932474
DeepCCS[M+Na]+134.33230932474
AllCCS[M+H]+120.532859911
AllCCS[M+H-H2O]+115.932859911
AllCCS[M+NH4]+124.832859911
AllCCS[M+Na]+126.032859911
AllCCS[M-H]-127.132859911
AllCCS[M+Na-2H]-131.732859911
AllCCS[M+HCOO]-136.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Methyl propenyl ketoneC\C=C\C(C)=O1074.3Standard polar33892256
Methyl propenyl ketoneC\C=C\C(C)=O694.0Standard non polar33892256
Methyl propenyl ketoneC\C=C\C(C)=O731.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Methyl propenyl ketone,1TMS,isomer #1C=C(/C=C/C)O[Si](C)(C)C909.0Semi standard non polar33892256
Methyl propenyl ketone,1TMS,isomer #1C=C(/C=C/C)O[Si](C)(C)C893.7Standard non polar33892256
Methyl propenyl ketone,1TMS,isomer #1C=C(/C=C/C)O[Si](C)(C)C1025.2Standard polar33892256
Methyl propenyl ketone,1TBDMS,isomer #1C=C(/C=C/C)O[Si](C)(C)C(C)(C)C1135.3Semi standard non polar33892256
Methyl propenyl ketone,1TBDMS,isomer #1C=C(/C=C/C)O[Si](C)(C)C(C)(C)C1129.6Standard non polar33892256
Methyl propenyl ketone,1TBDMS,isomer #1C=C(/C=C/C)O[Si](C)(C)C(C)(C)C1224.3Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Methyl propenyl ketone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-2a109e7c365cab33928d2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl propenyl ketone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-00kf-9000000000-9846367d6d2a4fccf15a2018-05-25Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Methyl propenyl ketone Quattro_QQQ 10V, Positive-QTOF (Annotated)splash10-0159-9000000000-bc23095f98a3d62d8edd2012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Methyl propenyl ketone Quattro_QQQ 25V, Positive-QTOF (Annotated)splash10-0006-9000000000-39b3225b4599f0b9fece2012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Methyl propenyl ketone Quattro_QQQ 40V, Positive-QTOF (Annotated)splash10-0006-9000000000-ad93b895a094f9746ea92012-07-24HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl propenyl ketone 10V, Positive-QTOFsplash10-00kr-9000000000-ac38750221ab3bdad6b82017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl propenyl ketone 20V, Positive-QTOFsplash10-014r-9000000000-4ae15cb28a34c2a1f00e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl propenyl ketone 40V, Positive-QTOFsplash10-00ko-9000000000-56e5e98dce43d5da89642017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl propenyl ketone 10V, Negative-QTOFsplash10-001i-9000000000-cb5d0885aced41920a6e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl propenyl ketone 20V, Negative-QTOFsplash10-001i-9000000000-d8de7d4bc075e7396c752017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl propenyl ketone 40V, Negative-QTOFsplash10-014l-9000000000-21ae70c7017fc0567b862017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl propenyl ketone 10V, Negative-QTOFsplash10-001i-9000000000-1fe8bbf8f6ab17ae0b2b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl propenyl ketone 20V, Negative-QTOFsplash10-00lr-9000000000-811992e68b697e85c4d92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl propenyl ketone 40V, Negative-QTOFsplash10-014j-9000000000-906f526b3fa28ebed8bc2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl propenyl ketone 10V, Positive-QTOFsplash10-00kf-9000000000-1b83bf539bd4b5d8eeb22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl propenyl ketone 20V, Positive-QTOFsplash10-0006-9000000000-e9939d37400a5aaa0cd52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl propenyl ketone 40V, Positive-QTOFsplash10-0006-9000000000-a8d38949c700c52468822021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Experimental 1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, experimental)2012-12-04Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Experimental 2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 500 MHz, H2O, experimental)2012-12-05Wishart 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+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Feces
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)Not Specified
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
    • Zerihun T. Dame, ...
 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)Not Specified
Treated celiac disease		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Nonalcoholic fatty liver disease (NAFLD)		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Campylobacter jejuni infection		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Clostridium difficile infection		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Ulcerative Colitis		 details
Associated Disorders and Diseases
Disease References
Ulcerative colitis
  1. Garner CE, Smith S, de Lacy Costello B, White P, Spencer R, Probert CS, Ratcliffe NM: Volatile organic compounds from feces and their potential for diagnosis of gastrointestinal disease. FASEB J. 2007 Jun;21(8):1675-88. Epub 2007 Feb 21. [PubMed:17314143 ]
Celiac disease
  1. Di Cagno R, De Angelis M, De Pasquale I, Ndagijimana M, Vernocchi P, Ricciuti P, Gagliardi F, Laghi L, Crecchio C, Guerzoni ME, Gobbetti M, Francavilla R: Duodenal and faecal microbiota of celiac children: molecular, phenotype and metabolome characterization. BMC Microbiol. 2011 Oct 4;11:219. doi: 10.1186/1471-2180-11-219. [PubMed:21970810 ]
Nonalcoholic fatty liver disease
  1. Raman M, Ahmed I, Gillevet PM, Probert CS, Ratcliffe NM, Smith S, Greenwood R, Sikaroodi M, Lam V, Crotty P, Bailey J, Myers RP, Rioux KP: Fecal microbiome and volatile organic compound metabolome in obese humans with nonalcoholic fatty liver disease. Clin Gastroenterol Hepatol. 2013 Jul;11(7):868-75.e1-3. doi: 10.1016/j.cgh.2013.02.015. Epub 2013 Feb 27. [PubMed:23454028 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB112172
KNApSAcK IDNot Available
Chemspider ID553493
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound637920
PDB IDNot Available
ChEBI ID145276
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1123851
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Zlatkis A, Liebich HM: Profile of volatile metabolites in human urine. Clin Chem. 1971 Jul;17(7):592-4. [PubMed:5556886 ]
  2. Liebich HM, Woll J: Volatile substances in blood serum: profile analysis and quantitative determination. J Chromatogr. 1977 Nov 11;142:505-16. [PubMed:914932 ]
  3. Chen L, Xie B, Yu T: [Identification of volatile compounds of hawthorn by gas chromatography/mass spectrometry (GC/MS)]. Se Pu. 1997 May;15(3):219-21. [PubMed:15739361 ]
  4. Rock F, Mueller S, Weimar U, Rammensee HG, Overath P: Comparative analysis of volatile constituents from mice and their urine. J Chem Ecol. 2006 Jun;32(6):1333-46. Epub 2006 May 31. [PubMed:16770722 ]