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Showing metabocard for Methyl (S)-2-Methylbutanoate (HMDB0029762)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:32:27 UTC
Update Date2023-02-21 17:19:15 UTC
HMDB IDHMDB0029762
Secondary Accession Numbers
  • HMDB29762
Metabolite Identification
Common NameMethyl (S)-2-Methylbutanoate
DescriptionMethyl (S)-2-Methylbutanoate, also known as fema 2719 or methyl 2-methylbutyrate, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Methyl (S)-2-Methylbutanoate is a very hydrophobic molecule, practically insoluble in water, and relatively neutral.
Structure
Data?1676999955
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029762 (Methyl (S)-2-Methylbutanoate)


  Mrv1652305271900202D          

  8  7  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  3  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
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3D MOL for HMDB0029762 (Methyl (S)-2-Methylbutanoate)

HMDB0029762
     RDKit          3D
Methyl (S)-2-Methylbutanoate
 20 19  0  0  0  0  0  0  0  0999 V2000
   -1.1978    1.6725   -0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6064    0.2262   -0.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6323   -0.6453    0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9902   -2.1080    0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7672   -0.4498    0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4440   -1.4062   -0.4157 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4161    0.7733    0.1525 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7614    0.9176   -0.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3862    1.9161   -0.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8544    1.7884    0.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0631    2.3586   -0.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5970    0.0994    0.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6652   -0.0191   -1.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7100   -0.3922    1.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7192   -2.4150   -0.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2817   -2.6657    0.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0385   -2.3245    0.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2829    1.7410    0.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2937   -0.0313    0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7766    0.9641   -1.3763 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
  5  7  1  0
  7  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  4 17  1  0
  8 18  1  0
  8 19  1  0
  8 20  1  0
M  END
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3D SDF for HMDB0029762 (Methyl (S)-2-Methylbutanoate)


  Mrv1652305271900202D          

  8  7  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  3  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029762

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O2/c1-4-5(2)6(7)8-3/h5H,4H2,1-3H3

> <INCHI_KEY>
OCWLYWIFNDCWRZ-UHFFFAOYSA-N

> <FORMULA>
C6H12O2

> <MOLECULAR_WEIGHT>
116.1583

> <EXACT_MASS>
116.083729628

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
13.048671734446751

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-methylbutanoate

> <ALOGPS_LOGP>
1.81

> <JCHEM_LOGP>
1.6106391320000002

> <ALOGPS_LOGS>
-1.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.059700658250674

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
31.215200000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-methylbutanoate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0029762 (Methyl (S)-2-Methylbutanoate)

HMDB0029762
     RDKit          3D
Methyl (S)-2-Methylbutanoate
 20 19  0  0  0  0  0  0  0  0999 V2000
   -1.1978    1.6725   -0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6064    0.2262   -0.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6323   -0.6453    0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9902   -2.1080    0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7672   -0.4498    0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4440   -1.4062   -0.4157 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4161    0.7733    0.1525 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7614    0.9176   -0.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3862    1.9161   -0.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8544    1.7884    0.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0631    2.3586   -0.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5970    0.0994    0.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6652   -0.0191   -1.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7100   -0.3922    1.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7192   -2.4150   -0.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2817   -2.6657    0.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0385   -2.3245    0.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2829    1.7410    0.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2937   -0.0313    0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7766    0.9641   -1.3763 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
  5  7  1  0
  7  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  4 17  1  0
  8 18  1  0
  8 19  1  0
  8 20  1  0
M  END
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PDB for HMDB0029762 (Methyl (S)-2-Methylbutanoate)

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310  -0.206   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.311   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.644   3.644   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       4.977   1.334   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    8                                                            
CONECT    4    1    5                                                       
CONECT    5    2    4    6                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    3    6                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0029762 (Methyl (S)-2-Methylbutanoate)

COMPND    HMDB0029762
HETATM    1  C1  UNL     1      -1.198   1.673  -0.094  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.606   0.226  -0.274  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.632  -0.645   0.478  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.990  -2.108   0.334  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.767  -0.450   0.057  1.00  0.00           C  
HETATM    6  O1  UNL     1       1.444  -1.406  -0.416  1.00  0.00           O  
HETATM    7  O2  UNL     1       1.416   0.773   0.153  1.00  0.00           O  
HETATM    8  C6  UNL     1       2.761   0.918  -0.263  1.00  0.00           C  
HETATM    9  H1  UNL     1      -0.386   1.916  -0.801  1.00  0.00           H  
HETATM   10  H2  UNL     1      -0.854   1.788   0.969  1.00  0.00           H  
HETATM   11  H3  UNL     1      -2.063   2.359  -0.296  1.00  0.00           H  
HETATM   12  H4  UNL     1      -2.597   0.099   0.236  1.00  0.00           H  
HETATM   13  H5  UNL     1      -1.665  -0.019  -1.336  1.00  0.00           H  
HETATM   14  H6  UNL     1      -0.710  -0.392   1.565  1.00  0.00           H  
HETATM   15  H7  UNL     1      -0.719  -2.415  -0.710  1.00  0.00           H  
HETATM   16  H8  UNL     1      -0.282  -2.666   0.995  1.00  0.00           H  
HETATM   17  H9  UNL     1      -2.038  -2.325   0.550  1.00  0.00           H  
HETATM   18  H10 UNL     1       3.283   1.741   0.223  1.00  0.00           H  
HETATM   19  H11 UNL     1       3.294  -0.031   0.008  1.00  0.00           H  
HETATM   20  H12 UNL     1       2.777   0.964  -1.376  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3   12   13
CONECT    3    4    5   14
CONECT    4   15   16   17
CONECT    5    6    6    7
CONECT    7    8
CONECT    8   18   19   20
END
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SMILES for HMDB0029762 (Methyl (S)-2-Methylbutanoate)

CCC(C)C(=O)OC
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INCHI for HMDB0029762 (Methyl (S)-2-Methylbutanoate)

InChI=1S/C6H12O2/c1-4-5(2)6(7)8-3/h5H,4H2,1-3H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Methyl (S)-2-methylbutanoic acidGenerator
FEMA 2719HMDB
Methyl 2-methylbutyrateHMDB
Methyl (±)-2-methylbutanoic acidGenerator
Chemical FormulaC6H12O2
Average Molecular Weight116.1583
Monoisotopic Molecular Weight116.083729628
IUPAC Namemethyl 2-methylbutanoate
Traditional Namemethyl 2-methylbutanoate
CAS Registry Number53955-81-0
SMILES
CCC(C)C(=O)OC
InChI Identifier
InChI=1S/C6H12O2/c1-4-5(2)6(7)8-3/h5H,4H2,1-3H3
InChI KeyOCWLYWIFNDCWRZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • Fatty acid ester
  • Methyl ester
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility10.3 g/LALOGPS
logP1.81ALOGPS
logP1.61ChemAxon
logS-1ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity31.22 m³·mol⁻¹ChemAxon
Polarizability13.05 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]+126.07531661259
DarkChem[M-H]-121.38731661259
DeepCCS[M+H]+128.05530932474
DeepCCS[M-H]-125.10730932474
DeepCCS[M-2H]-161.30430932474
DeepCCS[M+Na]+136.61130932474
AllCCS[M+H]+129.132859911
AllCCS[M+H-H2O]+124.932859911
AllCCS[M+NH4]+133.032859911
AllCCS[M+Na]+134.232859911
AllCCS[M-H]-129.332859911
AllCCS[M+Na-2H]-132.732859911
AllCCS[M+HCOO]-136.532859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.3.79 minutes32390414
Predicted by Siyang on May 30, 202214.2078 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.58 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid30.2 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Methyl (S)-2-MethylbutanoateCCC(C)C(=O)OC1011.7Standard polar33892256
Methyl (S)-2-MethylbutanoateCCC(C)C(=O)OC770.6Standard non polar33892256
Methyl (S)-2-MethylbutanoateCCC(C)C(=O)OC800.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Methyl (S)-2-Methylbutanoate EI-B (Non-derivatized)splash10-052r-9000000000-8e5fb68d71a8de2419d02017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl (S)-2-Methylbutanoate EI-B (Non-derivatized)splash10-052r-9000000000-8e5fb68d71a8de2419d02018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl (S)-2-Methylbutanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-056r-9100000000-19e91320b13f218d34382017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl (S)-2-Methylbutanoate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl (S)-2-Methylbutanoate 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 - Methyl (S)-2-Methylbutanoate 10V, Positive-QTOFsplash10-014i-4900000000-131c7463fbd9c963d8e52015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl (S)-2-Methylbutanoate 20V, Positive-QTOFsplash10-0670-9300000000-645f3d6e276e1a6012c32015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl (S)-2-Methylbutanoate 40V, Positive-QTOFsplash10-0a4i-9000000000-1630de3ea0b57e9781a22015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl (S)-2-Methylbutanoate 10V, Negative-QTOFsplash10-014i-1900000000-2df58fd7576b778a238b2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl (S)-2-Methylbutanoate 20V, Negative-QTOFsplash10-014i-5900000000-5f8d350647266b53d2c22015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl (S)-2-Methylbutanoate 40V, Negative-QTOFsplash10-0a4i-9000000000-0f3a893ae66a37ddcdda2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl (S)-2-Methylbutanoate 10V, Negative-QTOFsplash10-0159-6900000000-ec1e8665c8cf716d7ecc2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl (S)-2-Methylbutanoate 20V, Negative-QTOFsplash10-0159-9500000000-d20b28d63b8c1457ca042021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl (S)-2-Methylbutanoate 40V, Negative-QTOFsplash10-0a4i-9000000000-cd21daff68d76ba2326c2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl (S)-2-Methylbutanoate 10V, Positive-QTOFsplash10-00ri-9200000000-d5663fc1902f18efddb72021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl (S)-2-Methylbutanoate 20V, Positive-QTOFsplash10-0a4i-9000000000-810b55a9c8c7f82a6e3a2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl (S)-2-Methylbutanoate 40V, Positive-QTOFsplash10-0a4l-9000000000-00be282ac3c9a2cad4842021-09-25Wishart 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]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
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)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Nonalcoholic fatty liver disease (NAFLD)		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothCrohns disease details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothUlcerative colitis 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 ]
Crohn's disease
  1. Ahmed I, Greenwood R, Costello B, Ratcliffe N, Probert CS: Investigation of faecal volatile organic metabolites as novel diagnostic biomarkers in inflammatory bowel disease. Aliment Pharmacol Ther. 2016 Mar;43(5):596-611. doi: 10.1111/apt.13522. Epub 2016 Jan 25. [PubMed:26806034 ]
Ulcerative colitis
  1. Ahmed I, Greenwood R, Costello B, Ratcliffe N, Probert CS: Investigation of faecal volatile organic metabolites as novel diagnostic biomarkers in inflammatory bowel disease. Aliment Pharmacol Ther. 2016 Mar;43(5):596-611. doi: 10.1111/apt.13522. Epub 2016 Jan 25. [PubMed:26806034 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB000967
KNApSAcK IDC00053485
Chemspider ID12788
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13357
PDB IDNot Available
ChEBI IDNot Available
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.