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Showing metabocard for (S)-2-Methylbutanal (HMDB0031525)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2012-09-11 17:43:50 UTC
Update Date2023-02-21 17:20:45 UTC
HMDB IDHMDB0031525
Secondary Accession Numbers
  • HMDB31525
Metabolite Identification
Common Name(S)-2-Methylbutanal
Description(S)-2-Methylbutanal, also known as 2-ethylpropanal or 2-formylbutane, 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 (S)-2-Methylbutanal, with regard to humans, has been found to be associated with several diseases such as ulcerative colitis and nonalcoholic fatty liver disease; (S)-2-methylbutanal has also been linked to the inborn metabolic disorder celiac disease. Based on a literature review a significant number of articles have been published on (S)-2-Methylbutanal.
Structure
Data?1677000045
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031525 ((S)-2-Methylbutanal)


  Mrv1652309272007292D          

  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  2  0  0  0  0  0  0  0  0  0
    1.1056   -0.5699    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  1  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
M  END
Download

3D MOL for HMDB0031525 ((S)-2-Methylbutanal)

HMDB0031525
     RDKit          3D
(S)-2-Methylbutanal
 16 15  0  0  0  0  0  0  0  0999 V2000
    1.8488   -0.0549   -0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6677   -0.3315    0.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5855   -0.4217   -0.1443 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7279    0.9163   -0.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7955   -0.6063    0.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7584   -0.3723    1.8861 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7314    0.1422    0.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0880   -0.9170   -0.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6279    0.8646   -0.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6075    0.5243    1.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7896   -1.3043    1.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4924   -1.2274   -0.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8137    1.1343   -1.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583    1.7078   -0.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1351    0.9037   -1.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6940   -0.9578    0.1881 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  6
  4 13  1  0
  4 14  1  0
  4 15  1  0
  5 16  1  0
M  END
Download

3D SDF for HMDB0031525 ((S)-2-Methylbutanal)


  Mrv1652309272007292D          

  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  2  0  0  0  0  0  0  0  0  0
    1.1056   -0.5699    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  1  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031525

> <DATABASE_NAME>
hmdb

> <SMILES>
CC[C@H](C)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O/c1-3-5(2)4-6/h4-5H,3H2,1-2H3/t5-/m0/s1

> <INCHI_KEY>
BYGQBDHUGHBGMD-YFKPBYRVSA-N

> <FORMULA>
C5H10O

> <MOLECULAR_WEIGHT>
86.1323

> <EXACT_MASS>
86.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
10.137079912597828

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-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>
(2S)-2-methylbutanal

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031525 ((S)-2-Methylbutanal)

HMDB0031525
     RDKit          3D
(S)-2-Methylbutanal
 16 15  0  0  0  0  0  0  0  0999 V2000
    1.8488   -0.0549   -0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6677   -0.3315    0.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5855   -0.4217   -0.1443 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7279    0.9163   -0.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7955   -0.6063    0.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7584   -0.3723    1.8861 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7314    0.1422    0.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0880   -0.9170   -0.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6279    0.8646   -0.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6075    0.5243    1.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7896   -1.3043    1.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4924   -1.2274   -0.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8137    1.1343   -1.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583    1.7078   -0.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1351    0.9037   -1.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6940   -0.9578    0.1881 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  6
  4 13  1  0
  4 14  1  0
  4 15  1  0
  5 16  1  0
M  END
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PDB for HMDB0031525 ((S)-2-Methylbutanal)

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         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 HMDB0031525 ((S)-2-Methylbutanal)

COMPND    HMDB0031525
HETATM    1  C1  UNL     1       1.849  -0.055  -0.188  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.668  -0.332   0.719  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.586  -0.422  -0.144  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.728   0.916  -0.847  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.795  -0.606   0.700  1.00  0.00           C  
HETATM    6  O1  UNL     1      -1.758  -0.372   1.886  1.00  0.00           O  
HETATM    7  H1  UNL     1       2.731   0.142   0.478  1.00  0.00           H  
HETATM    8  H2  UNL     1       2.088  -0.917  -0.840  1.00  0.00           H  
HETATM    9  H3  UNL     1       1.628   0.865  -0.752  1.00  0.00           H  
HETATM   10  H4  UNL     1       0.608   0.524   1.422  1.00  0.00           H  
HETATM   11  H5  UNL     1       0.790  -1.304   1.254  1.00  0.00           H  
HETATM   12  H6  UNL     1      -0.492  -1.227  -0.896  1.00  0.00           H  
HETATM   13  H7  UNL     1      -1.814   1.134  -1.032  1.00  0.00           H  
HETATM   14  H8  UNL     1      -0.358   1.708  -0.169  1.00  0.00           H  
HETATM   15  H9  UNL     1      -0.135   0.904  -1.779  1.00  0.00           H  
HETATM   16  H10 UNL     1      -2.694  -0.958   0.188  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 HMDB0031525 ((S)-2-Methylbutanal)

CC[C@H](C)C=O
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INCHI for HMDB0031525 ((S)-2-Methylbutanal)

InChI=1S/C5H10O/c1-3-5(2)4-6/h4-5H,3H2,1-2H3/t5-/m0/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(2S)-2-MethylbutyraldehydeChEBI
(2S)-2-Methylbutyric aldehydeChEBI
(S)-2-MethylbutyraldehydeChEBI
(S)-2-Methylbutyric aldehydeChEBI
(S)-alpha-Methylbutyric aldehydeChEBI
(S)-a-Methylbutyric aldehydeGenerator
(S)-Α-methylbutyric aldehydeGenerator
(+)(S)-2-MethylbutanalHMDB
(+)-2-MethylbutanalHMDB
(+)-2-MethylbutyraldehydeHMDB
(2S)-2-MethylbutanalHMDB
(RS)-2-MethylbutanalHMDB
(S)-(+)-2-MethylbutanalHMDB
(±)-2-methylbutanalHMDB
(±)-2-methylbutyraldehydeHMDB
2-EthylpropanalHMDB
2-FormylbutaneHMDB
2-MethylbutanalHMDB
2-MethylbutyraldehydeHMDB
2-Methylbutyric aldehydeHMDB
alpha-Methyl-N-butanalHMDB
alpha-MethylbutanalHMDB
alpha-MethylbutyraldehydeHMDB
alpha-Methylbutyric aldehydeHMDB
Α-methyl-N-butanalHMDB
Α-methylbutanalHMDB
Α-methylbutyraldehydeHMDB
Α-methylbutyric aldehydeHMDB
(S)-2-MethylbutanalHMDB
Chemical FormulaC5H10O
Average Molecular Weight86.1323
Monoisotopic Molecular Weight86.073164942
IUPAC Name(2S)-2-methylbutanal
Traditional Name(2S)-2-methylbutanal
CAS Registry Number1730-97-8
SMILES
CC[C@H](C)C=O
InChI Identifier
InChI=1S/C5H10O/c1-3-5(2)4-6/h4-5H,3H2,1-2H3/t5-/m0/s1
InChI KeyBYGQBDHUGHBGMD-YFKPBYRVSA-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 DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point93.52 °C. @ 760.00 mm Hg (est)The 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]+117.3431661259
DarkChem[M-H]-114.11431661259
DeepCCS[M+H]+123.09330932474
DeepCCS[M-H]-121.14330932474
DeepCCS[M-2H]-157.01830932474
DeepCCS[M+Na]+131.56530932474
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
(S)-2-MethylbutanalCC[C@H](C)C=O933.6Standard polar33892256
(S)-2-MethylbutanalCC[C@H](C)C=O642.8Standard non polar33892256
(S)-2-MethylbutanalCC[C@H](C)C=O652.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(S)-2-Methylbutanal,1TMS,isomer #1CCC(C)=CO[Si](C)(C)C891.4Semi standard non polar33892256
(S)-2-Methylbutanal,1TMS,isomer #1CCC(C)=CO[Si](C)(C)C827.3Standard non polar33892256
(S)-2-Methylbutanal,1TBDMS,isomer #1CCC(C)=CO[Si](C)(C)C(C)(C)C1124.3Semi standard non polar33892256
(S)-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 - (S)-2-Methylbutanal GC-MS (Non-derivatized) - 70eV, Positivesplash10-056r-9000000000-030ca6564fc322c12b942017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (S)-2-Methylbutanal GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (S)-2-Methylbutanal 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 - (S)-2-Methylbutanal 10V, Positive-QTOFsplash10-000i-9000000000-390a4b3c076ffaaa96542016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-2-Methylbutanal 20V, Positive-QTOFsplash10-052r-9000000000-cdf0813b6616fa1c4d432016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-2-Methylbutanal 40V, Positive-QTOFsplash10-0a4i-9000000000-3fca650fda89a084ab7b2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-2-Methylbutanal 10V, Negative-QTOFsplash10-000i-9000000000-688dccbda58eb29796c82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-2-Methylbutanal 20V, Negative-QTOFsplash10-000i-9000000000-f57c47d0ebb97da44ae32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-2-Methylbutanal 40V, Negative-QTOFsplash10-0aor-9000000000-e84563fbce9f6e06a7d82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-2-Methylbutanal 10V, Positive-QTOFsplash10-014i-9000000000-93325cae8d01ceb128b22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-2-Methylbutanal 20V, Positive-QTOFsplash10-014i-9000000000-602a7ee0f067de1268da2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-2-Methylbutanal 40V, Positive-QTOFsplash10-0a4l-9000000000-a47f3a51a4640ce02e9f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-2-Methylbutanal 10V, Negative-QTOFsplash10-000i-9000000000-2091e44a102d8284a8132021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-2-Methylbutanal 20V, Negative-QTOFsplash10-000i-9000000000-193034b07746638b0c342021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-2-Methylbutanal 40V, Negative-QTOFsplash10-0a4i-9000000000-9f7f800cda7556d00abe2021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart 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 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
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 IDFDB008128
KNApSAcK IDNot Available
Chemspider ID5342102
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6971249
PDB IDNot Available
ChEBI ID88414
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1554331
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.. .