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Showing metabocard for (±)-2-Methylpentanoic acid (HMDB0031580)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2012-09-11 17:44:10 UTC
Update Date2023-02-21 17:20:54 UTC
HMDB IDHMDB0031580
Secondary Accession Numbers
  • HMDB31580
Metabolite Identification
Common Name(±)-2-Methylpentanoic acid
Description(±)-2-Methylpentanoic acid, also known as alpha-methylvaleric acid or a-methylvalerate, 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 significant number of articles have been published on (±)-2-Methylpentanoic acid.
Structure
Data?1677000054
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031580 ((±)-2-Methylpentanoic acid)


  Mrv0541 02241214422D          

  8  7  0  0  0  0            999 V2000
    1.4032   -0.8419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6808   -0.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0402   -0.8419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4032    0.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6815    0.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0402    0.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6808    0.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4032    0.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
Download

3D MOL for HMDB0031580 ((±)-2-Methylpentanoic acid)

HMDB0031580
     RDKit          3D
(±)-2-Methylpentanoic acid
 20 19  0  0  0  0  0  0  0  0999 V2000
    2.8325   -0.0500   -0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5349   -0.3474    0.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4115    0.4229   -0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9129    0.1877    0.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3330   -1.2657    0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9366    0.9421   -0.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6630    1.6307   -1.4083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2577    0.8696    0.0259 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5950    0.4088   -1.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4251    0.7190    0.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4302   -0.9654   -0.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3369   -1.4392    0.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6364   -0.1128    1.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3560    0.2027   -1.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6562    1.4993   -0.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9283    0.4965    1.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5960   -1.9373    0.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2620   -1.3404    0.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5972   -1.5931   -0.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7279    1.6720    0.4379 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
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  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
  3 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  5 19  1  0
  8 20  1  0
M  END
Download

3D SDF for HMDB0031580 ((±)-2-Methylpentanoic acid)


  Mrv0541 02241214422D          

  8  7  0  0  0  0            999 V2000
    1.4032   -0.8419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6808   -0.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0402   -0.8419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4032    0.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6815    0.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0402    0.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6808    0.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4032    0.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031580

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC(C)C(O)=O

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

> <INCHI_KEY>
OVBFMEVBMNZIBR-UHFFFAOYSA-N

> <FORMULA>
C6H12O2

> <MOLECULAR_WEIGHT>
116.1583

> <EXACT_MASS>
116.083729628

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
12.847118501354782

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylpentanoic acid

> <ALOGPS_LOGP>
1.79

> <JCHEM_LOGP>
1.9093137409999996

> <ALOGPS_LOGS>
-0.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.045469057800127

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
31.0471

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentanoic acid, 2-methyl-

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031580 ((±)-2-Methylpentanoic acid)

HMDB0031580
     RDKit          3D
(±)-2-Methylpentanoic acid
 20 19  0  0  0  0  0  0  0  0999 V2000
    2.8325   -0.0500   -0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5349   -0.3474    0.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4115    0.4229   -0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9129    0.1877    0.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3330   -1.2657    0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9366    0.9421   -0.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6630    1.6307   -1.4083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2577    0.8696    0.0259 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5950    0.4088   -1.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4251    0.7190    0.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4302   -0.9654   -0.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3369   -1.4392    0.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6364   -0.1128    1.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3560    0.2027   -1.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6562    1.4993   -0.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9283    0.4965    1.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5960   -1.9373    0.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2620   -1.3404    0.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5972   -1.5931   -0.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7279    1.6720    0.4379 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
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  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
  3 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  5 19  1  0
  8 20  1  0
M  END
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PDB for HMDB0031580 ((±)-2-Methylpentanoic 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  O   UNK     0       2.619  -1.572   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.271  -0.823   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.075  -1.572   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -2.619   1.572   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.272   0.823   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.075   1.421   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.271   0.673   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.619   1.572   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2                                                            
CONECT    4    5                                                            
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    2    6    8                                                  
CONECT    8    7                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0031580 ((±)-2-Methylpentanoic acid)

COMPND    HMDB0031580
HETATM    1  C1  UNL     1       2.832  -0.050  -0.328  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.535  -0.347   0.391  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.412   0.423  -0.267  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.913   0.188   0.381  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.333  -1.266   0.347  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.937   0.942  -0.399  1.00  0.00           C  
HETATM    7  O1  UNL     1      -1.663   1.631  -1.408  1.00  0.00           O  
HETATM    8  O2  UNL     1      -3.258   0.870   0.026  1.00  0.00           O  
HETATM    9  H1  UNL     1       2.595   0.409  -1.323  1.00  0.00           H  
HETATM   10  H2  UNL     1       3.425   0.719   0.218  1.00  0.00           H  
HETATM   11  H3  UNL     1       3.430  -0.965  -0.517  1.00  0.00           H  
HETATM   12  H4  UNL     1       1.337  -1.439   0.231  1.00  0.00           H  
HETATM   13  H5  UNL     1       1.636  -0.113   1.450  1.00  0.00           H  
HETATM   14  H6  UNL     1       0.356   0.203  -1.336  1.00  0.00           H  
HETATM   15  H7  UNL     1       0.656   1.499  -0.150  1.00  0.00           H  
HETATM   16  H8  UNL     1      -0.928   0.496   1.445  1.00  0.00           H  
HETATM   17  H9  UNL     1      -0.596  -1.937   0.792  1.00  0.00           H  
HETATM   18  H10 UNL     1      -2.262  -1.340   0.958  1.00  0.00           H  
HETATM   19  H11 UNL     1      -1.597  -1.593  -0.693  1.00  0.00           H  
HETATM   20  H12 UNL     1      -3.728   1.672   0.438  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3   12   13
CONECT    3    4   14   15
CONECT    4    5    6   16
CONECT    5   17   18   19
CONECT    6    7    7    8
CONECT    8   20
END
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SMILES for HMDB0031580 ((±)-2-Methylpentanoic acid)

CCCC(C)C(O)=O
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INCHI for HMDB0031580 ((±)-2-Methylpentanoic acid)

InChI=1S/C6H12O2/c1-3-4-5(2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Methyl-N-valeric acidChEBI
2-Pentanecarboxylic acidChEBI
alpha-Methylvaleric acidChEBI
FEMA 2754ChEBI
Methylpropylacetic acidChEBI
2-Methyl-N-valerateGenerator
2-PentanecarboxylateGenerator
a-MethylvalerateGenerator
a-Methylvaleric acidGenerator
alpha-MethylvalerateGenerator
Α-methylvalerateGenerator
Α-methylvaleric acidGenerator
MethylpropylacetateGenerator
(±)-2-methylpentanoateGenerator
2-MethylvalerateMeSH
2-Methylvaleric acidMeSH
(+/-)-2-methylvaleric acidHMDB
2-Methyl valerateGenerator
2-MethylpentanoateGenerator
Chemical FormulaC6H12O2
Average Molecular Weight116.1583
Monoisotopic Molecular Weight116.083729628
IUPAC Name2-methylpentanoic acid
Traditional Namepentanoic acid, 2-methyl-
CAS Registry Number22160-39-0
SMILES
CCCC(C)C(O)=O
InChI Identifier
InChI=1S/C6H12O2/c1-3-4-5(2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
InChI KeyOVBFMEVBMNZIBR-UHFFFAOYSA-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
Physiological effect
Organoleptic effect
Disposition
Biological location
ProcessNot Available
RoleNot Available
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 Solubility15.5 g/LALOGPS
logP1.79ALOGPS
logP1.91ChemAxon
logS-0.87ALOGPS
pKa (Strongest Acidic)5.05ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity31.05 m³·mol⁻¹ChemAxon
Polarizability12.85 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]+125.28731661259
DarkChem[M-H]-120.64631661259
DeepCCS[M+H]+134.54930932474
DeepCCS[M-H]-131.78730932474
DeepCCS[M-2H]-168.24130932474
DeepCCS[M+Na]+142.9630932474
AllCCS[M+H]+129.032859911
AllCCS[M+H-H2O]+124.832859911
AllCCS[M+NH4]+133.032859911
AllCCS[M+Na]+134.132859911
AllCCS[M-H]-129.432859911
AllCCS[M+Na-2H]-132.832859911
AllCCS[M+HCOO]-136.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(??)-2-Methylpentanoic acidCCCC(C)C(O)=O1701.3Standard polar33892256
(??)-2-Methylpentanoic acidCCCC(C)C(O)=O912.5Standard non polar33892256
(??)-2-Methylpentanoic acidCCCC(C)C(O)=O946.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(??)-2-Methylpentanoic acid,1TMS,isomer #1CCCC(C)C(=O)O[Si](C)(C)C1011.6Semi standard non polar33892256
(??)-2-Methylpentanoic acid,1TBDMS,isomer #1CCCC(C)C(=O)O[Si](C)(C)C(C)(C)C1227.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - (±)-2-Methylpentanoic acid EI-B (Non-derivatized)splash10-00dl-9000000000-2befc58fc5f43a0d13c22017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - (±)-2-Methylpentanoic acid EI-B (Non-derivatized)splash10-00dl-9000000000-2befc58fc5f43a0d13c22018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (±)-2-Methylpentanoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0096-9100000000-aad0d32a3f29d3e5bd422017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (±)-2-Methylpentanoic acid GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9200000000-2ae4b8cbd71c1da0e6612017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (±)-2-Methylpentanoic 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 - (±)-2-Methylpentanoic acid 10V, Positive-QTOFsplash10-014i-9800000000-e1d2389dce6a911366a62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-2-Methylpentanoic acid 20V, Positive-QTOFsplash10-00di-9100000000-76013c5d58d68d05fc9e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-2-Methylpentanoic acid 40V, Positive-QTOFsplash10-006x-9000000000-4fef8f2befac4d5185372016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-2-Methylpentanoic acid 10V, Negative-QTOFsplash10-014i-1900000000-5cface7a9aa19e123bcc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-2-Methylpentanoic acid 20V, Negative-QTOFsplash10-00xr-9500000000-76fcd77e1d3b1874e65c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-2-Methylpentanoic acid 40V, Negative-QTOFsplash10-00di-9000000000-5e664872f3a0e817e17a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-2-Methylpentanoic acid 10V, Negative-QTOFsplash10-014j-5900000000-4baa39d6e406953af7642021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-2-Methylpentanoic acid 20V, Negative-QTOFsplash10-014i-2900000000-a6a840c9a64c9047391f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-2-Methylpentanoic acid 40V, Negative-QTOFsplash10-0006-9000000000-61ed0228aa652a4afe172021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-2-Methylpentanoic acid 10V, Positive-QTOFsplash10-00dl-9000000000-0255bd2d588d736326f82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-2-Methylpentanoic acid 20V, Positive-QTOFsplash10-006x-9000000000-93c1c72b730b54aaa3bb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-2-Methylpentanoic acid 40V, Positive-QTOFsplash10-0006-9000000000-c7f4b10843b872e4cb862021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart 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+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
  • Membrane
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected and Quantified717.412 (28.696-2553.986) nmol/g wet fecesChildren (1 - 13 years old)Both
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected and Quantified1119.162 (57.393-5423.633) nmol/g wet fecesChildren (1 - 13 years old)Both
Autism		 details
FecesDetected and Quantified1176.555 (57.393-6657.581) nmol/g wet fecesChildren (1 - 13 years old)Both
Developmental Disorder Not Otherwise Specified		 details
Associated Disorders and Diseases
Disease References
Autism
  1. De Angelis M, Piccolo M, Vannini L, Siragusa S, De Giacomo A, Serrazzanetti DI, Cristofori F, Guerzoni ME, Gobbetti M, Francavilla R: Fecal microbiota and metabolome of children with autism and pervasive developmental disorder not otherwise specified. PLoS One. 2013 Oct 9;8(10):e76993. doi: 10.1371/journal.pone.0076993. eCollection 2013. [PubMed:24130822 ]
Pervasive developmental disorder not otherwise specified
  1. De Angelis M, Piccolo M, Vannini L, Siragusa S, De Giacomo A, Serrazzanetti DI, Cristofori F, Guerzoni ME, Gobbetti M, Francavilla R: Fecal microbiota and metabolome of children with autism and pervasive developmental disorder not otherwise specified. PLoS One. 2013 Oct 9;8(10):e76993. doi: 10.1371/journal.pone.0076993. eCollection 2013. [PubMed:24130822 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008203
KNApSAcK IDNot Available
Chemspider ID7064
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7341
PDB IDNot Available
ChEBI ID167644
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.