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Showing metabocard for 4-Hexen-3-one (HMDB0035239)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 20:11:30 UTC
Update Date2023-02-21 17:24:43 UTC
HMDB IDHMDB0035239
Secondary Accession Numbers
  • HMDB35239
Metabolite Identification
Common Name4-Hexen-3-one
Description4-Hexen-3-one (CAS: 2497-21-4), also known as 2-hexen-4-one or ethyl 1-propenyl ketone, belongs to the class of organic compounds known as enones. Enones are compounds containing the enone functional group, with the structure RC(=O)CR'. 4-Hexen-3-one is an extremely weak basic (essentially neutral) compound (based on its pKa). 4-Hexen-3-one is an ethereal, green, and metallic tasting compound. Outside of the human body, 4-hexen-3-one has been detected, but not quantified in, several different foods, such as pepper (C. baccatum), tea leaf willows, turmerics, sweet oranges, and other soy products. This could make 4-hexen-3-one a potential biomarker for the consumption of these foods. 4-Hexen-3-one is a flavouring ingredient.
Structure
Data?1677000283
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0035239 (4-Hexen-3-one)


  Mrv1652304162017592D          

  7  6  0  0  0  0            999 V2000
    1.7862   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
M  END
Download

3D MOL for HMDB0035239 (4-Hexen-3-one)

HMDB0035239
     RDKit          3D
4-Hexen-3-one
 17 16  0  0  0  0  0  0  0  0999 V2000
    3.1643    0.1450    0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8602    0.3255   -0.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615   -0.0526    0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5450    0.1024   -0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6775    0.5911   -1.5625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7369   -0.3347    0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9566   -0.0684   -0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1715    0.4209    1.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5284   -0.9160    0.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9074    0.7914   -0.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7317    0.7494   -1.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8617   -0.4810    1.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6115   -1.4391    0.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7702    0.2264    1.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7317    0.8211   -1.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0812   -0.9636   -1.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8761    0.0821    0.1094 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  2  0
  4  6  1  0
  6  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  3 12  1  0
  6 13  1  0
  6 14  1  0
  7 15  1  0
  7 16  1  0
  7 17  1  0
M  END
Download

3D SDF for HMDB0035239 (4-Hexen-3-one)


  Mrv1652304162017592D          

  7  6  0  0  0  0            999 V2000
    1.7862   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035239

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O/c1-3-5-6(7)4-2/h3,5H,4H2,1-2H3/b5-3+

> <INCHI_KEY>
FEWIGMWODIRUJM-HWKANZROSA-N

> <FORMULA>
C6H10O

> <MOLECULAR_WEIGHT>
98.143

> <EXACT_MASS>
98.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
11.466591425212886

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4E)-hex-4-en-3-one

> <ALOGPS_LOGP>
1.39

> <JCHEM_LOGP>
1.949743657

> <ALOGPS_LOGS>
-1.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.5255048571243846

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
31.142899999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hexen-3-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0035239 (4-Hexen-3-one)

HMDB0035239
     RDKit          3D
4-Hexen-3-one
 17 16  0  0  0  0  0  0  0  0999 V2000
    3.1643    0.1450    0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8602    0.3255   -0.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615   -0.0526    0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5450    0.1024   -0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6775    0.5911   -1.5625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7369   -0.3347    0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9566   -0.0684   -0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1715    0.4209    1.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5284   -0.9160    0.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9074    0.7914   -0.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7317    0.7494   -1.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8617   -0.4810    1.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6115   -1.4391    0.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7702    0.2264    1.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7317    0.8211   -1.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0812   -0.9636   -1.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8761    0.0821    0.1094 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  2  0
  4  6  1  0
  6  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  3 12  1  0
  6 13  1  0
  6 14  1  0
  7 15  1  0
  7 16  1  0
  7 17  1  0
M  END
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PDB for HMDB0035239 (4-Hexen-3-one)

HEADER    PROTEIN                                 16-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-20         0                                  
HETATM    1  C   UNK     0       3.334  -0.385   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.334   0.385   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.000   0.385   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.001  -0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.667  -0.385   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.667   0.385   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.667   1.925   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    6                                                       
CONECT    6    4    5    7                                                  
CONECT    7    6                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0035239 (4-Hexen-3-one)

COMPND    HMDB0035239
HETATM    1  C1  UNL     1       3.164   0.145   0.217  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.860   0.325  -0.453  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.762  -0.053   0.186  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.545   0.102  -0.427  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.678   0.591  -1.562  1.00  0.00           O  
HETATM    6  C5  UNL     1      -1.737  -0.335   0.326  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.957  -0.068  -0.522  1.00  0.00           C  
HETATM    8  H1  UNL     1       3.172   0.421   1.274  1.00  0.00           H  
HETATM    9  H2  UNL     1       3.528  -0.916   0.088  1.00  0.00           H  
HETATM   10  H3  UNL     1       3.907   0.791  -0.308  1.00  0.00           H  
HETATM   11  H4  UNL     1       1.732   0.749  -1.441  1.00  0.00           H  
HETATM   12  H5  UNL     1       0.862  -0.481   1.178  1.00  0.00           H  
HETATM   13  H6  UNL     1      -1.611  -1.439   0.529  1.00  0.00           H  
HETATM   14  H7  UNL     1      -1.770   0.226   1.281  1.00  0.00           H  
HETATM   15  H8  UNL     1      -2.732   0.821  -1.139  1.00  0.00           H  
HETATM   16  H9  UNL     1      -3.081  -0.964  -1.190  1.00  0.00           H  
HETATM   17  H10 UNL     1      -3.876   0.082   0.109  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3    3   11
CONECT    3    4   12
CONECT    4    5    5    6
CONECT    6    7   13   14
CONECT    7   15   16   17
END
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SMILES for HMDB0035239 (4-Hexen-3-one)

CCC(=O)\C=C\C
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INCHI for HMDB0035239 (4-Hexen-3-one)

InChI=1S/C6H10O/c1-3-5-6(7)4-2/h3,5H,4H2,1-2H3/b5-3+
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
trans-4-Hexene-3-oneMetaCyc, HMDB
(E)-4-Hexen-3-oneMetaCyc, HMDB
(e)-Hex-4-en-3-oneMetaCyc, HMDB
(e)-2-Hexene-4-oneMetaCyc, HMDB
(e)-2-Hexen-4-oneMetaCyc, HMDB
(4E)-4-Hexen-3-oneHMDB
(e)-CH3CH=chc(=o)C2H5HMDB
2-Hexen-4-oneHMDB
2-Hexene-4-oneHMDB
4-Hexen-3-one, predominantly transHMDB
4-Hexene-3-oneHMDB
FEMA 3352HMDB
(E)-Hex-4-ene-3-oneHMDB
4-Hexen-3-oneHMDB
Ethyl 1-propenyl ketoneHMDB
trans-4-Hexen-3-oneHMDB
Chemical FormulaC6H10O
Average Molecular Weight98.143
Monoisotopic Molecular Weight98.073164942
IUPAC Name(4E)-hex-4-en-3-one
Traditional Name4-hexen-3-one
CAS Registry Number50396-87-7
SMILES
CCC(=O)\C=C\C
InChI Identifier
InChI=1S/C6H10O/c1-3-5-6(7)4-2/h3,5H,4H2,1-2H3/b5-3+
InChI KeyFEWIGMWODIRUJM-HWKANZROSA-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 DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point138.00 to 139.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility8974 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.094 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility9.55 g/LALOGPS
logP1.39ALOGPS
logP1.95ChemAxon
logS-1ALOGPS
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity31.14 m³·mol⁻¹ChemAxon
Polarizability11.47 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
DeepCCS[M+H]+120.78230932474
DeepCCS[M-H]-118.68530932474
DeepCCS[M-2H]-154.74730932474
DeepCCS[M+Na]+129.28330932474
AllCCS[M+H]+124.332859911
AllCCS[M+H-H2O]+119.832859911
AllCCS[M+NH4]+128.432859911
AllCCS[M+Na]+129.732859911
AllCCS[M-H]-127.732859911
AllCCS[M+Na-2H]-131.532859911
AllCCS[M+HCOO]-135.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-Hexen-3-oneCCC(=O)\C=C\C1192.3Standard polar33892256
4-Hexen-3-oneCCC(=O)\C=C\C788.9Standard non polar33892256
4-Hexen-3-oneCCC(=O)\C=C\C828.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-Hexen-3-one,1TMS,isomer #1CC=C(/C=C/C)O[Si](C)(C)C1043.4Semi standard non polar33892256
4-Hexen-3-one,1TMS,isomer #1CC=C(/C=C/C)O[Si](C)(C)C1017.0Standard non polar33892256
4-Hexen-3-one,1TBDMS,isomer #1CC=C(/C=C/C)O[Si](C)(C)C(C)(C)C1267.7Semi standard non polar33892256
4-Hexen-3-one,1TBDMS,isomer #1CC=C(/C=C/C)O[Si](C)(C)C(C)(C)C1223.1Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hexen-3-one GC-MS (Non-derivatized) - 70eV, Positivesplash10-00kf-9000000000-c3a77f2058c6dc4dbe462017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hexen-3-one 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 - 4-Hexen-3-one 10V, Negative-QTOFsplash10-0002-9000000000-97d9227763c0306fddbd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hexen-3-one 20V, Negative-QTOFsplash10-0002-9000000000-98fc090a54d40b4227f72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hexen-3-one 40V, Negative-QTOFsplash10-05o3-9000000000-c252c2d763ac2b9767c12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hexen-3-one 10V, Negative-QTOFsplash10-00kb-9000000000-8b3685d5528ef59bdb172021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hexen-3-one 20V, Negative-QTOFsplash10-05mk-9000000000-97f61c7dfb4f0cb171762021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hexen-3-one 40V, Negative-QTOFsplash10-052f-9000000000-10049e2cfa07b14083f52021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hexen-3-one 10V, Positive-QTOFsplash10-0002-9000000000-513c2ed222c93188b2f52016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hexen-3-one 20V, Positive-QTOFsplash10-0002-9000000000-d3ec1087bd6e284d26312016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hexen-3-one 40V, Positive-QTOFsplash10-0006-9000000000-6cad2c9d2d776d11b77b2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hexen-3-one 10V, Positive-QTOFsplash10-0006-9000000000-74f975c5cfa1fee5b3512021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hexen-3-one 20V, Positive-QTOFsplash10-05mo-9000000000-aba2ae2dd4a346ca5e002021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hexen-3-one 40V, Positive-QTOFsplash10-0zfr-9000000000-2bdb042235370d4442ed2021-09-22Wishart 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+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Nonalcoholic fatty liver disease (NAFLD)		 details
Associated Disorders and Diseases
Disease References
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 IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB013898
KNApSAcK IDNot Available
Chemspider ID4517756
KEGG Compound IDNot Available
BioCyc IDCPD-13222
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5365811
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1445811
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.. .