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Showing metabocard for (S)-2-Methylbutanoic acid (HMDB0033742)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2012-09-11 18:30:08 UTC
Update Date2022-03-07 02:53:50 UTC
HMDB IDHMDB0033742
Secondary Accession Numbers
  • HMDB33742
Metabolite Identification
Common Name(S)-2-Methylbutanoic acid
Description(S)-2-Methylbutanoic acid, also known as (S)-a-methylbutanoate, belongs to the class of organic compounds known as methyl-branched fatty acids. These are fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present. Based on a literature review a small amount of articles have been published on (S)-2-Methylbutanoic acid.
Structure
Data?1563862453
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033742 ((S)-2-Methylbutanoic acid)


  Mrv0541 02241217422D          

  7  6  0  0  1  0            999 V2000
   -0.4703    0.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2442    0.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9586    0.4356    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9586   -0.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6731    0.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3876    0.4356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6731    1.6731    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  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
Download

3D MOL for HMDB0033742 ((S)-2-Methylbutanoic acid)

HMDB0033742
     RDKit          3D
(S)-2-Methylbutanoic acid
 17 16  0  0  0  0  0  0  0  0999 V2000
   -1.7595    0.4228   -0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7260   -0.2906   -0.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6003   -0.4161   -0.1566 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4553   -1.1813    1.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2315    0.8874    0.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4896    1.2438    1.2878 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5694    1.7759   -0.8963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5365    0.8577   -0.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3274   -0.3042    0.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3827    1.2661    0.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5636    0.2528   -1.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720   -1.3147   -1.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2779   -1.0221   -0.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5853   -2.2700    0.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5726   -0.9620    1.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244   -0.8214    1.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5068    1.8758   -1.2688 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
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  3 13  1  6
  4 14  1  0
  4 15  1  0
  4 16  1  0
  7 17  1  0
M  END
Download

3D SDF for HMDB0033742 ((S)-2-Methylbutanoic acid)


  Mrv0541 02241217422D          

  7  6  0  0  1  0            999 V2000
   -0.4703    0.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2442    0.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9586    0.4356    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9586   -0.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6731    0.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3876    0.4356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6731    1.6731    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  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033742

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/t4-/m0/s1

> <INCHI_KEY>
WLAMNBDJUVNPJU-BYPYZUCNSA-N

> <FORMULA>
C5H10O2

> <MOLECULAR_WEIGHT>
102.1317

> <EXACT_MASS>
102.068079564

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
10.978767155383991

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-methylbutanoic acid

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
1.464745076

> <ALOGPS_LOGS>
-0.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.969194504225091

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
26.446100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.72e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(S)-2-methylbutanoic acid

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0033742 ((S)-2-Methylbutanoic acid)

HMDB0033742
     RDKit          3D
(S)-2-Methylbutanoic acid
 17 16  0  0  0  0  0  0  0  0999 V2000
   -1.7595    0.4228   -0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7260   -0.2906   -0.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6003   -0.4161   -0.1566 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4553   -1.1813    1.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2315    0.8874    0.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4896    1.2438    1.2878 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5694    1.7759   -0.8963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5365    0.8577   -0.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3274   -0.3042    0.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3827    1.2661    0.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5636    0.2528   -1.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720   -1.3147   -1.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2779   -1.0221   -0.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5853   -2.2700    0.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5726   -0.9620    1.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244   -0.8214    1.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5068    1.8758   -1.2688 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
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  3 13  1  6
  4 14  1  0
  4 15  1  0
  4 16  1  0
  7 17  1  0
M  END
Download

PDB for HMDB0033742 ((S)-2-Methylbutanoic acid)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -0.878   0.813   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.456   1.583   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.789   0.813   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.789  -0.727   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.123   1.583   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.457   0.813   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       3.123   3.123   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    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0033742 ((S)-2-Methylbutanoic acid)

COMPND    HMDB0033742
HETATM    1  C1  UNL     1      -1.759   0.423  -0.062  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.726  -0.291  -0.860  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.600  -0.416  -0.157  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.455  -1.181   1.142  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.231   0.887   0.112  1.00  0.00           C  
HETATM    6  O1  UNL     1       1.490   1.244   1.288  1.00  0.00           O  
HETATM    7  O2  UNL     1       1.569   1.776  -0.896  1.00  0.00           O  
HETATM    8  H1  UNL     1      -2.536   0.858  -0.756  1.00  0.00           H  
HETATM    9  H2  UNL     1      -2.327  -0.304   0.584  1.00  0.00           H  
HETATM   10  H3  UNL     1      -1.383   1.266   0.535  1.00  0.00           H  
HETATM   11  H4  UNL     1      -0.564   0.253  -1.810  1.00  0.00           H  
HETATM   12  H5  UNL     1      -1.072  -1.315  -1.108  1.00  0.00           H  
HETATM   13  H6  UNL     1       1.278  -1.022  -0.799  1.00  0.00           H  
HETATM   14  H7  UNL     1       0.585  -2.270   0.978  1.00  0.00           H  
HETATM   15  H8  UNL     1      -0.573  -0.962   1.530  1.00  0.00           H  
HETATM   16  H9  UNL     1       1.224  -0.821   1.872  1.00  0.00           H  
HETATM   17  H10 UNL     1       2.507   1.876  -1.269  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3   11   12
CONECT    3    4    5   13
CONECT    4   14   15   16
CONECT    5    6    6    7
CONECT    7   17
END
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SMILES for HMDB0033742 ((S)-2-Methylbutanoic acid)

CC[C@H](C)C(O)=O
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INCHI for HMDB0033742 ((S)-2-Methylbutanoic acid)

InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/t4-/m0/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(S)-alpha-Methylbutanoic acidChEBI
(S)-a-MethylbutanoateGenerator
(S)-a-Methylbutanoic acidGenerator
(S)-alpha-MethylbutanoateGenerator
(S)-Α-methylbutanoateGenerator
(S)-Α-methylbutanoic acidGenerator
(S)-2-MethylbutanoateGenerator
(+)-(S)-2-Methylbutanoic acidHMDB
(+)-2-Methylbutanoic acidHMDB
(+)-2-Methylbutyric acidHMDB
(+)-alpha-Methylbutyric acidHMDB
(2S)-2-Methylbutanoic acidHMDB
(S)-(+)-2-Methylbutyric acidHMDB
(S)-2-Methylbutyric acidHMDB
2-Methyl-(2S)-butanoic acidHMDB
2-Methyl-(S)-butanoic acidHMDB
Butyric acid, 2-methyl-, (S)- (8ci)HMDB
Butyric acid, 2-methyl-, L- (6ci)HMDB
S-(+)-2-Methylbutanoic acidHMDB
(S)-2-Methylbutanoic acidChEBI
(S)-2-MethylbutyrateGenerator
Chemical FormulaC5H10O2
Average Molecular Weight102.1317
Monoisotopic Molecular Weight102.068079564
IUPAC Name(2S)-2-methylbutanoic acid
Traditional Name(S)-2-methylbutanoic acid
CAS Registry Number1730-91-2
SMILES
CC[C@H](C)C(O)=O
InChI Identifier
InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/t4-/m0/s1
InChI KeyWLAMNBDJUVNPJU-BYPYZUCNSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as methyl-branched fatty acids. These are fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentMethyl-branched fatty acids
Alternative Parents
Substituents
  • Methyl-branched fatty acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point175.00 to 176.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility28110 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.18Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility57.2 g/LALOGPS
logP1.47ALOGPS
logP1.46ChemAxon
logS-0.25ALOGPS
pKa (Strongest Acidic)4.97ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity26.45 m³·mol⁻¹ChemAxon
Polarizability10.98 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]+121.55431661259
DarkChem[M-H]-116.94431661259
DeepCCS[M+H]+121.74730932474
DeepCCS[M-H]-118.94730932474
DeepCCS[M-2H]-155.43930932474
DeepCCS[M+Na]+130.21330932474
AllCCS[M+H]+126.332859911
AllCCS[M+H-H2O]+122.032859911
AllCCS[M+NH4]+130.332859911
AllCCS[M+Na]+131.532859911
AllCCS[M-H]-127.032859911
AllCCS[M+Na-2H]-131.032859911
AllCCS[M+HCOO]-135.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(S)-2-Methylbutanoic acidCC[C@H](C)C(O)=O1497.7Standard polar33892256
(S)-2-Methylbutanoic acidCC[C@H](C)C(O)=O837.4Standard non polar33892256
(S)-2-Methylbutanoic acidCC[C@H](C)C(O)=O869.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(S)-2-Methylbutanoic acid,1TMS,isomer #1CC[C@H](C)C(=O)O[Si](C)(C)C947.1Semi standard non polar33892256
(S)-2-Methylbutanoic acid,1TBDMS,isomer #1CC[C@H](C)C(=O)O[Si](C)(C)C(C)(C)C1159.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (S)-2-Methylbutanoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-056r-9000000000-79d087e0de5177254e252017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (S)-2-Methylbutanoic acid GC-MS (1 TMS) - 70eV, Positivesplash10-05dr-9200000000-d03c368f82e8aafbbf2e2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (S)-2-Methylbutanoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (S)-2-Methylbutanoic acid 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-Methylbutanoic acid 10V, Positive-QTOFsplash10-0udi-8900000000-5805fdbaf903d5c4fd442016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-2-Methylbutanoic acid 20V, Positive-QTOFsplash10-0a4i-9100000000-2c0ab483ea6c382d58eb2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-2-Methylbutanoic acid 40V, Positive-QTOFsplash10-0a4i-9000000000-4194aff1e660af5a64732016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-2-Methylbutanoic acid 10V, Negative-QTOFsplash10-0udi-1900000000-f75d538fe0cfd19adf2b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-2-Methylbutanoic acid 20V, Negative-QTOFsplash10-0pb9-9600000000-fa809749116e6af5c6802016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-2-Methylbutanoic acid 40V, Negative-QTOFsplash10-0a4l-9000000000-dd705ef710503eacd3112016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-2-Methylbutanoic acid 10V, Positive-QTOFsplash10-0zg0-9500000000-ebceed22ebf0c3f30cbf2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-2-Methylbutanoic acid 20V, Positive-QTOFsplash10-0a4i-9000000000-ee8b144eb008ebfb745c2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-2-Methylbutanoic acid 40V, Positive-QTOFsplash10-0a4l-9000000000-b0c600bc4b289c4f5f6d2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-2-Methylbutanoic acid 10V, Negative-QTOFsplash10-0udi-0900000000-4c159e60dacc58e6ba982021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-2-Methylbutanoic acid 20V, Negative-QTOFsplash10-0udi-2900000000-3de63f631f358f44d6632021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-2-Methylbutanoic acid 40V, Negative-QTOFsplash10-0a4i-9000000000-49980d35bd5bcf94041b2021-09-25Wishart 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
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen Locations
  • Feces
  • Saliva
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
FecesDetected and Quantified735.913 +/- 226.276 nmol/g wet fecesNot SpecifiedNot Specified
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)Not Specified
Normal		 details
FecesDetected and Quantified1150 +/- 880 nmol/g wet fecesAdult (>18 years old)Female
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
    • Zerihun T. Dame, ...
 details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)Not Specified
Treated celiac disease		 details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothBreast cancer details
Associated Disorders and Diseases
Disease References
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 ]
Perillyl alcohol administration for cancer treatment
  1. Silva CL, Passos M, Camara JS: Solid phase microextraction, mass spectrometry and metabolomic approaches for detection of potential urinary cancer biomarkers--a powerful strategy for breast cancer diagnosis. Talanta. 2012 Jan 30;89:360-8. doi: 10.1016/j.talanta.2011.12.041. Epub 2011 Dec 22. [PubMed:22284503 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB011870
KNApSAcK IDC00052497
Chemspider ID395556
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound448893
PDB IDSMB
ChEBI ID38655
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1141241
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.