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Showing metabocard for (±)-2-Methylbutanal (HMDB0031526)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2012-09-11 17:43:50 UTC
Update Date2022-03-07 02:53:01 UTC
HMDB IDHMDB0031526
Secondary Accession Numbers
  • HMDB31526
Metabolite Identification
Common Name(±)-2-Methylbutanal
Description(±)-2-Methylbutanal, also known as 2-methylbutyraldehyde, belongs to the class of organic compounds known as short-chain aldehydes. These are an aldehyde with a chain length containing between 2 and 5 carbon atoms. (±)-2-Methylbutanal exists in all eukaryotes, ranging from yeast to humans. (±)-2-Methylbutanal is an almond, cocoa, and coffee tasting compound. (±)-2-Methylbutanal is found, on average, in the highest concentration within kohlrabis and milk (cow). (±)-2-Methylbutanal has also been detected, but not quantified, in several different foods, such as sugar apples, horned melons, hyacinth beans, persian limes, and root vegetables. (±)-2-Methylbutanal, with regard to humans, has been found to be associated with several diseases such as ulcerative colitis and nonalcoholic fatty liver disease; (±)-2-methylbutanal has also been linked to the inborn metabolic disorder celiac disease.
Structure
Data?1563862136
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031526 ((±)-2-Methylbutanal)


  Mrv1652305261923492D          

  6  5  0  0  1  0            999 V2000
   -0.3234    0.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3911    0.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1056    0.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1056   -0.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8200    0.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5345    0.2550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
M  END
Download

3D MOL for HMDB0031526 ((±)-2-Methylbutanal)

HMDB0031526
     RDKit          3D
(±)-2-Methylbutanal
 16 15  0  0  0  0  0  0  0  0999 V2000
    1.9334   -0.0375    0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6312   -0.7843   -0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5559    0.0379    0.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7339    1.2767   -0.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7669   -0.8123    0.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6068   -0.9996    1.0466 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1355    0.6227   -0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7442   -0.8230    0.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560    0.4750    1.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4813   -1.0395   -1.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6570   -1.6814    0.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5417    0.2999    1.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8335    1.5133   -0.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4720    1.0739   -1.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2292    2.1648   -0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8988   -1.2867   -0.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
  4 15  1  0
  5 16  1  0
M  END
Download

3D SDF for HMDB0031526 ((±)-2-Methylbutanal)


  Mrv1652305261923492D          

  6  5  0  0  1  0            999 V2000
   -0.3234    0.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3911    0.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1056    0.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1056   -0.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8200    0.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5345    0.2550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031526

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O/c1-3-5(2)4-6/h4-5H,3H2,1-2H3

> <INCHI_KEY>
BYGQBDHUGHBGMD-UHFFFAOYSA-N

> <FORMULA>
C5H10O

> <MOLECULAR_WEIGHT>
86.1323

> <EXACT_MASS>
86.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
10.137079907127552

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylbutanal

> <ALOGPS_LOGP>
1.19

> <JCHEM_LOGP>
1.3061288236666668

> <ALOGPS_LOGS>
-0.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.4917843707244

> <JCHEM_PKA_STRONGEST_BASIC>
-7.014045911252519

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
25.520700000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.10e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methylbutanal

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031526 ((±)-2-Methylbutanal)

HMDB0031526
     RDKit          3D
(±)-2-Methylbutanal
 16 15  0  0  0  0  0  0  0  0999 V2000
    1.9334   -0.0375    0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6312   -0.7843   -0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5559    0.0379    0.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7339    1.2767   -0.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7669   -0.8123    0.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6068   -0.9996    1.0466 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1355    0.6227   -0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7442   -0.8230    0.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560    0.4750    1.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4813   -1.0395   -1.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6570   -1.6814    0.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5417    0.2999    1.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8335    1.5133   -0.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4720    1.0739   -1.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2292    2.1648   -0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8988   -1.2867   -0.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
  4 15  1  0
  5 16  1  0
M  END
Download

PDB for HMDB0031526 ((±)-2-Methylbutanal)

HEADER    PROTEIN                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         0                                  
HETATM    1  C   UNK     0      -0.604   0.476   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.730   1.246   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.064   0.476   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.064  -1.064   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.397   1.246   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.731   0.476   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for HMDB0031526 ((±)-2-Methylbutanal)

COMPND    HMDB0031526
HETATM    1  C1  UNL     1       1.933  -0.037   0.081  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.631  -0.784  -0.006  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.556   0.038   0.410  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.734   1.277  -0.444  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.767  -0.812   0.202  1.00  0.00           C  
HETATM    6  O1  UNL     1      -2.607  -1.000   1.047  1.00  0.00           O  
HETATM    7  H1  UNL     1       2.135   0.623  -0.763  1.00  0.00           H  
HETATM    8  H2  UNL     1       2.744  -0.823   0.083  1.00  0.00           H  
HETATM    9  H3  UNL     1       2.056   0.475   1.077  1.00  0.00           H  
HETATM   10  H4  UNL     1       0.481  -1.040  -1.087  1.00  0.00           H  
HETATM   11  H5  UNL     1       0.657  -1.681   0.624  1.00  0.00           H  
HETATM   12  H6  UNL     1      -0.542   0.300   1.485  1.00  0.00           H  
HETATM   13  H7  UNL     1      -1.833   1.513  -0.443  1.00  0.00           H  
HETATM   14  H8  UNL     1      -0.472   1.074  -1.489  1.00  0.00           H  
HETATM   15  H9  UNL     1      -0.229   2.165  -0.018  1.00  0.00           H  
HETATM   16  H10 UNL     1      -1.899  -1.287  -0.759  1.00  0.00           H  
CONECT    1    2    7    8    9
CONECT    2    3   10   11
CONECT    3    4    5   12
CONECT    4   13   14   15
CONECT    5    6    6   16
END
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SMILES for HMDB0031526 ((±)-2-Methylbutanal)

CCC(C)C=O
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INCHI for HMDB0031526 ((±)-2-Methylbutanal)

InChI=1S/C5H10O/c1-3-5(2)4-6/h4-5H,3H2,1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-MethylbutyraldehydeChEBI
(+/-)-2-methylbutanalHMDB
(+/-)-2-methylbutyraldehydeHMDB
(RS)-2-MethylbutanalHMDB
2-MethylbutanalMeSH, HMDB
Chemical FormulaC5H10O
Average Molecular Weight86.1323
Monoisotopic Molecular Weight86.073164942
IUPAC Name2-methylbutanal
Traditional Name2-methylbutanal
CAS Registry Number57456-98-1
SMILES
CCC(C)C=O
InChI Identifier
InChI=1S/C5H10O/c1-3-5(2)4-6/h4-5H,3H2,1-2H3
InChI KeyBYGQBDHUGHBGMD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as short-chain aldehydes. These are an aldehyde with a chain length containing between 2 and 5 carbon atoms.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentShort-chain aldehydes
Alternative Parents
Substituents
  • Organic oxide
  • Hydrocarbon derivative
  • Short-chain aldehyde
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting Point91.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Boiling Point90.00 to 93.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility11230 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.267 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility21 g/LALOGPS
logP1.19ALOGPS
logP1.31ChemAxon
logS-0.61ALOGPS
pKa (Strongest Acidic)18.49ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity25.52 m³·mol⁻¹ChemAxon
Polarizability10.14 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
DarkChem[M+H]+117.22131661259
DarkChem[M-H]-111.73831661259
DeepCCS[M+H]+127.25230932474
DeepCCS[M-H]-125.35630932474
DeepCCS[M-2H]-161.04730932474
DeepCCS[M+Na]+135.52630932474
AllCCS[M+H]+122.832859911
AllCCS[M+H-H2O]+118.332859911
AllCCS[M+NH4]+127.032859911
AllCCS[M+Na]+128.232859911
AllCCS[M-H]-129.832859911
AllCCS[M+Na-2H]-134.532859911
AllCCS[M+HCOO]-139.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(??)-2-MethylbutanalCCC(C)C=O985.9Standard polar33892256
(??)-2-MethylbutanalCCC(C)C=O630.2Standard non polar33892256
(??)-2-MethylbutanalCCC(C)C=O653.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(±)-2-Methylbutanal,1TMS,isomer #1CCC(C)=CO[Si](C)(C)C891.4Semi standard non polar33892256
(±)-2-Methylbutanal,1TMS,isomer #1CCC(C)=CO[Si](C)(C)C827.3Standard non polar33892256
(±)-2-Methylbutanal,1TBDMS,isomer #1CCC(C)=CO[Si](C)(C)C(C)(C)C1124.3Semi standard non polar33892256
(±)-2-Methylbutanal,1TBDMS,isomer #1CCC(C)=CO[Si](C)(C)C(C)(C)C1067.5Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (±)-2-Methylbutanal GC-MS (Non-derivatized) - 70eV, Positivesplash10-056r-9000000000-04affbdbae7bb9cbfa4e2016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (±)-2-Methylbutanal GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (±)-2-Methylbutanal GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-056u-9000000000-b29f180de83837c2e1562015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-2-Methylbutanal 10V, Positive-QTOFsplash10-000i-9000000000-390a4b3c076ffaaa96542015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-2-Methylbutanal 20V, Positive-QTOFsplash10-052r-9000000000-cdf0813b6616fa1c4d432015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-2-Methylbutanal 40V, Positive-QTOFsplash10-0a4i-9000000000-0303b3443c166f7271662015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-2-Methylbutanal 10V, Positive-QTOFsplash10-000i-9000000000-390a4b3c076ffaaa96542015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-2-Methylbutanal 20V, Positive-QTOFsplash10-052r-9000000000-cdf0813b6616fa1c4d432015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-2-Methylbutanal 40V, Positive-QTOFsplash10-0a4i-9000000000-0303b3443c166f7271662015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-2-Methylbutanal 10V, Negative-QTOFsplash10-000i-9000000000-688dccbda58eb29796c82015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-2-Methylbutanal 20V, Negative-QTOFsplash10-000i-9000000000-f57c47d0ebb97da44ae32015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-2-Methylbutanal 40V, Negative-QTOFsplash10-0aor-9000000000-6b04569d385f51b105d72015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-2-Methylbutanal 10V, Negative-QTOFsplash10-000i-9000000000-688dccbda58eb29796c82015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-2-Methylbutanal 20V, Negative-QTOFsplash10-000i-9000000000-f57c47d0ebb97da44ae32015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-2-Methylbutanal 40V, Negative-QTOFsplash10-0aor-9000000000-6b04569d385f51b105d72015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-2-Methylbutanal 10V, Negative-QTOFsplash10-000i-9000000000-2091e44a102d8284a8132021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-2-Methylbutanal 20V, Negative-QTOFsplash10-000i-9000000000-193034b07746638b0c342021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-2-Methylbutanal 40V, Negative-QTOFsplash10-0a4i-9000000000-9f7f800cda7556d00abe2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-2-Methylbutanal 10V, Positive-QTOFsplash10-014i-9000000000-93325cae8d01ceb128b22021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-2-Methylbutanal 20V, Positive-QTOFsplash10-014i-9000000000-602a7ee0f067de1268da2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-2-Methylbutanal 40V, Positive-QTOFsplash10-0a4l-9000000000-a47f3a51a4640ce02e9f2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
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
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Feces
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedNewborn (0-30 days old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected and Quantified0-9713.739 nmol/g wet fecesChildren (1-13 years old)Not Specified
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
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
FecesDetected and Quantified0-135527.942 nmol/g wet fecesChildren (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
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 ]
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 ]
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 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008127
KNApSAcK IDC00052652
Chemspider ID7012
KEGG Compound IDC02223
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7284
PDB IDNot Available
ChEBI ID16182
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1008921
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.. .