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Showing metabocard for 3-Methylpentanoic acid (HMDB0033774)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2012-09-11 18:32:11 UTC
Update Date2023-02-21 17:23:36 UTC
HMDB IDHMDB0033774
Secondary Accession Numbers
  • HMDB33774
Metabolite Identification
Common Name3-Methylpentanoic acid
Description3-Methylpentanoic acid, also known as 3-methyl-pentanoate or 3-methyl-N-valeric acid, 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 3-Methylpentanoic acid.
Structure
Data?1677000216
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033774 (3-Methylpentanoic acid)


  Mrv0541 02241216162D          

  8  7  0  0  0  0            999 V2000
   -4.2429   -3.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5284   -4.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8139   -3.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0994   -4.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3850   -3.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6705   -4.3165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8139   -3.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3850   -3.0790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
M  END
Download

3D MOL for HMDB0033774 (3-Methylpentanoic acid)

HMDB0033774
     RDKit          3D
3-Methylpentanoic acid
 20 19  0  0  0  0  0  0  0  0999 V2000
   -1.8841   -1.2041    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4785    0.0718   -0.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1698    0.6216   -0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1397    1.8572   -0.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8233   -0.4635   -0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1615   -0.1582    0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5834    0.9345    0.7711 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0935   -1.1906    0.3555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2916   -2.0680   -0.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9497   -1.3972   -0.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8598   -1.0625    1.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3097    0.7899   -0.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3973   -0.1090   -1.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4005    0.9027    0.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0521    2.3921   -0.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1048    1.6339   -1.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6987    2.5689   -0.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4208   -1.3058    0.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9424   -0.8856   -1.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1180   -1.9282   -0.3305 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  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
  4 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  8 20  1  0
M  END
Download

3D SDF for HMDB0033774 (3-Methylpentanoic acid)


  Mrv0541 02241216162D          

  8  7  0  0  0  0            999 V2000
   -4.2429   -3.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5284   -4.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8139   -3.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0994   -4.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3850   -3.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6705   -4.3165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8139   -3.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3850   -3.0790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033774

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
IGIDLTISMCAULB-UHFFFAOYSA-N

> <FORMULA>
C6H12O2

> <MOLECULAR_WEIGHT>
116.1583

> <EXACT_MASS>
116.083729628

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
12.959751216551123

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylpentanoic acid

> <ALOGPS_LOGP>
1.82

> <JCHEM_LOGP>
1.6533465589999996

> <ALOGPS_LOGS>
-0.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.086507461266978

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
31.0212

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl valeric acid

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0033774 (3-Methylpentanoic acid)

HMDB0033774
     RDKit          3D
3-Methylpentanoic acid
 20 19  0  0  0  0  0  0  0  0999 V2000
   -1.8841   -1.2041    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4785    0.0718   -0.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1698    0.6216   -0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1397    1.8572   -0.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8233   -0.4635   -0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1615   -0.1582    0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5834    0.9345    0.7711 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0935   -1.1906    0.3555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2916   -2.0680   -0.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9497   -1.3972   -0.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8598   -1.0625    1.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3097    0.7899   -0.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3973   -0.1090   -1.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4005    0.9027    0.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0521    2.3921   -0.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1048    1.6339   -1.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6987    2.5689   -0.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4208   -1.3058    0.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9424   -0.8856   -1.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1180   -1.9282   -0.3305 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  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
  4 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  8 20  1  0
M  END
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PDB for HMDB0033774 (3-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  C   UNK     0      -7.920  -7.287   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.586  -8.057   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.253  -7.287   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.919  -8.057   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.585  -7.287   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.252  -8.057   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -5.253  -5.747   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.585  -5.747   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5                                                            
CONECT    7    3                                                            
CONECT    8    5                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0033774 (3-Methylpentanoic acid)

COMPND    HMDB0033774
HETATM    1  C1  UNL     1      -1.884  -1.204   0.010  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.479   0.072  -0.686  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.170   0.622  -0.144  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.140   1.857  -0.880  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.823  -0.464  -0.135  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.161  -0.158   0.351  1.00  0.00           C  
HETATM    7  O1  UNL     1       2.583   0.935   0.771  1.00  0.00           O  
HETATM    8  O2  UNL     1       3.094  -1.191   0.355  1.00  0.00           O  
HETATM    9  H1  UNL     1      -1.292  -2.068  -0.337  1.00  0.00           H  
HETATM   10  H2  UNL     1      -2.950  -1.397  -0.295  1.00  0.00           H  
HETATM   11  H3  UNL     1      -1.860  -1.062   1.111  1.00  0.00           H  
HETATM   12  H4  UNL     1      -2.310   0.790  -0.548  1.00  0.00           H  
HETATM   13  H5  UNL     1      -1.397  -0.109  -1.775  1.00  0.00           H  
HETATM   14  H6  UNL     1      -0.400   0.903   0.927  1.00  0.00           H  
HETATM   15  H7  UNL     1       1.052   2.392  -0.590  1.00  0.00           H  
HETATM   16  H8  UNL     1       0.105   1.634  -1.982  1.00  0.00           H  
HETATM   17  H9  UNL     1      -0.699   2.569  -0.710  1.00  0.00           H  
HETATM   18  H10 UNL     1       0.421  -1.306   0.469  1.00  0.00           H  
HETATM   19  H11 UNL     1       0.942  -0.886  -1.169  1.00  0.00           H  
HETATM   20  H12 UNL     1       3.118  -1.928  -0.330  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   18   19
CONECT    6    7    7    8
CONECT    8   20
END
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SMILES for HMDB0033774 (3-Methylpentanoic acid)

CCC(C)CC(O)=O
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INCHI for HMDB0033774 (3-Methylpentanoic acid)

InChI=1S/C6H12O2/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Methylbutane-1-carboxylic acidChEBI
3-Ethylbutanoic acidChEBI
3-Methyl-N-valeric acidChEBI
3-Methyl-pentanoic acidChEBI
beta-Methylvaleric acidChEBI
2-Methylbutane-1-carboxylateGenerator
3-EthylbutanoateGenerator
3-Methyl-N-valerateGenerator
3-Methyl-pentanoateGenerator
b-MethylvalerateGenerator
b-Methylvaleric acidGenerator
beta-MethylvalerateGenerator
Β-methylvalerateGenerator
Β-methylvaleric acidGenerator
3-MethylpentanoateGenerator
3-MethylvalerateMeSH
(+/-)-3-methylvaleric acidHMDB
3-Methyl pentanoic acidHMDB
3-Methyl-N-pentanoic acidHMDB
3-Methyl-valeric acidHMDB
3-Methylvaleric acidHMDB
FEMA 3437HMDB
Sec-butylacetic acidHMDB
3-Methyl valerateGenerator
(±)-3-methylpentanoateGenerator
Chemical FormulaC6H12O2
Average Molecular Weight116.1583
Monoisotopic Molecular Weight116.083729628
IUPAC Name3-methylpentanoic acid
Traditional Name3-methyl valeric acid
CAS Registry Number105-43-1
SMILES
CCC(C)CC(O)=O
InChI Identifier
InChI=1S/C6H12O2/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
InChI KeyIGIDLTISMCAULB-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 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 Point196.00 to 198.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility5266 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.560 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility11.8 g/LALOGPS
logP1.82ALOGPS
logP1.65ChemAxon
logS-0.99ALOGPS
pKa (Strongest Acidic)5.09ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity31.02 m³·mol⁻¹ChemAxon
Polarizability12.96 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]+125.41331661259
DarkChem[M-H]-118.74631661259
DeepCCS[M+H]+138.88430932474
DeepCCS[M-H]-136.00730932474
DeepCCS[M-2H]-172.62330932474
DeepCCS[M+Na]+147.56630932474
AllCCS[M+H]+128.632859911
AllCCS[M+H-H2O]+124.332859911
AllCCS[M+NH4]+132.532859911
AllCCS[M+Na]+133.732859911
AllCCS[M-H]-129.332859911
AllCCS[M+Na-2H]-132.632859911
AllCCS[M+HCOO]-136.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Methylpentanoic acidCCC(C)CC(O)=O1752.9Standard polar33892256
3-Methylpentanoic acidCCC(C)CC(O)=O915.0Standard non polar33892256
3-Methylpentanoic acidCCC(C)CC(O)=O958.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Methylpentanoic acid,1TMS,isomer #1CCC(C)CC(=O)O[Si](C)(C)C1035.7Semi standard non polar33892256
3-Methylpentanoic acid,1TBDMS,isomer #1CCC(C)CC(=O)O[Si](C)(C)C(C)(C)C1258.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 3-Methylpentanoic acid EI-B (Non-derivatized)splash10-03di-9000000000-8a3d878b35fe05000f4b2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 3-Methylpentanoic acid EI-B (Non-derivatized)splash10-03di-9000000000-8a3d878b35fe05000f4b2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methylpentanoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-056u-9000000000-318eb76e353273e5846a2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methylpentanoic acid GC-MS (1 TMS) - 70eV, Positivesplash10-05i0-9200000000-f8ec68e1e91f314d8b0c2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-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 - 3-Methylpentanoic acid 10V, Positive-QTOFsplash10-014j-9500000000-059555b2c2a9844af47e2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylpentanoic acid 20V, Positive-QTOFsplash10-05fr-9000000000-58c50fd03739d3c6595b2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylpentanoic acid 40V, Positive-QTOFsplash10-0a4i-9000000000-3e33c2e5a031e92e9dfb2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylpentanoic acid 10V, Negative-QTOFsplash10-01b9-6900000000-c98704594b01b1bc0e592016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylpentanoic acid 20V, Negative-QTOFsplash10-00xr-9500000000-1170333b75340cdf6f092016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylpentanoic acid 40V, Negative-QTOFsplash10-0a4i-9000000000-1e3d398ee43f40e78cd92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylpentanoic acid 10V, Positive-QTOFsplash10-00di-9200000000-444469e888719ecb98b92021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylpentanoic acid 20V, Positive-QTOFsplash10-0ab9-9000000000-caa8e7677f7261df4bab2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylpentanoic acid 40V, Positive-QTOFsplash10-0a4l-9000000000-890204fa77b093e8469a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylpentanoic acid 10V, Negative-QTOFsplash10-0002-9000000000-edfcd1d43506b2018be22021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylpentanoic acid 20V, Negative-QTOFsplash10-00kb-9200000000-ad7fcc5179e68c2e781e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylpentanoic acid 40V, Negative-QTOFsplash10-0006-9000000000-7aefa5b10dd0712dc0a72021-09-24Wishart 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

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 IDFDB012545
KNApSAcK IDC00017925
Chemspider ID7469
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7755
PDB IDNot Available
ChEBI ID166883
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1028581
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.