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Showing metabocard for 6-Methylheptanoic acid (HMDB0031588)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:44:13 UTC
Update Date2023-02-21 17:20:55 UTC
HMDB IDHMDB0031588
Secondary Accession Numbers
  • HMDB31588
Metabolite Identification
Common Name6-Methylheptanoic acid
Description6-Methylheptanoic acid, also known as cekanoic C8 acid, belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Based on a literature review a small amount of articles have been published on 6-Methylheptanoic acid.
Structure
Data?1677000055
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031588 (6-Methylheptanoic acid)


  Mrv0541 05061306012D          

 10  9  0  0  0  0            999 V2000
    4.3974    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
M  END
Download

3D MOL for HMDB0031588 (6-Methylheptanoic acid)

HMDB0031588
     RDKit          3D
6-Methylheptanoic acid
 26 25  0  0  0  0  0  0  0  0999 V2000
   -2.1121    1.4102    0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2173   -0.1080    0.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5333   -0.5576   -0.9650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9295   -0.6849    0.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2579   -0.3135    0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4898   -0.9239    0.7067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7588   -0.6528   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1384    0.7670   -0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1611    1.0679   -0.7832 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4023    1.7649    0.4668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7055    1.7252    1.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1340    1.8025    0.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4061    1.6450   -0.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0588   -0.4039    1.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9924    0.1323   -1.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3240   -1.6143   -1.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6181   -0.3417   -1.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8055   -0.3009    1.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0359   -1.7844    1.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3892    0.7549   -0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1146   -0.8013   -0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3445   -2.0444    0.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5866   -0.6494    1.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880   -1.1439   -1.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5871   -1.1381    0.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8543    2.3933    1.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
 10 26  1  0
M  END
Download

3D SDF for HMDB0031588 (6-Methylheptanoic acid)


  Mrv0541 05061306012D          

 10  9  0  0  0  0            999 V2000
    4.3974    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031588

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H16O2/c1-7(2)5-3-4-6-8(9)10/h7H,3-6H2,1-2H3,(H,9,10)

> <INCHI_KEY>
OEOIWYCWCDBOPA-UHFFFAOYSA-N

> <FORMULA>
C8H16O2

> <MOLECULAR_WEIGHT>
144.2114

> <EXACT_MASS>
144.115029756

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
17.164722123684633

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-methylheptanoic acid

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
2.5424838889999997

> <ALOGPS_LOGS>
-2.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.192975259492859

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
40.2232

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cekanoic C8 acid

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031588 (6-Methylheptanoic acid)

HMDB0031588
     RDKit          3D
6-Methylheptanoic acid
 26 25  0  0  0  0  0  0  0  0999 V2000
   -2.1121    1.4102    0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2173   -0.1080    0.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5333   -0.5576   -0.9650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9295   -0.6849    0.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2579   -0.3135    0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4898   -0.9239    0.7067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7588   -0.6528   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1384    0.7670   -0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1611    1.0679   -0.7832 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4023    1.7649    0.4668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7055    1.7252    1.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1340    1.8025    0.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4061    1.6450   -0.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0588   -0.4039    1.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9924    0.1323   -1.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3240   -1.6143   -1.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6181   -0.3417   -1.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8055   -0.3009    1.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0359   -1.7844    1.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3892    0.7549   -0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1146   -0.8013   -0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3445   -2.0444    0.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5866   -0.6494    1.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880   -1.1439   -1.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5871   -1.1381    0.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8543    2.3933    1.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
 10 26  1  0
M  END
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PDB for HMDB0031588 (6-Methylheptanoic acid)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       8.208   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.875  -1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.207   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.541   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.875   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.206   0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.127   0.000   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.206   2.310   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    7                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    1    2    5                                                  
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0031588 (6-Methylheptanoic acid)

COMPND    HMDB0031588
HETATM    1  C1  UNL     1      -2.112   1.410   0.402  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.217  -0.108   0.433  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.533  -0.558  -0.965  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.929  -0.685   0.965  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.258  -0.314   0.112  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.490  -0.924   0.707  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.759  -0.653  -0.020  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.138   0.767  -0.129  1.00  0.00           C  
HETATM    9  O1  UNL     1       4.161   1.068  -0.783  1.00  0.00           O  
HETATM   10  O2  UNL     1       2.402   1.765   0.467  1.00  0.00           O  
HETATM   11  H1  UNL     1      -1.706   1.725   1.367  1.00  0.00           H  
HETATM   12  H2  UNL     1      -3.134   1.803   0.198  1.00  0.00           H  
HETATM   13  H3  UNL     1      -1.406   1.645  -0.428  1.00  0.00           H  
HETATM   14  H4  UNL     1      -3.059  -0.404   1.090  1.00  0.00           H  
HETATM   15  H5  UNL     1      -1.992   0.132  -1.669  1.00  0.00           H  
HETATM   16  H6  UNL     1      -2.324  -1.614  -1.158  1.00  0.00           H  
HETATM   17  H7  UNL     1      -3.618  -0.342  -1.138  1.00  0.00           H  
HETATM   18  H8  UNL     1      -0.806  -0.301   1.998  1.00  0.00           H  
HETATM   19  H9  UNL     1      -1.036  -1.784   1.041  1.00  0.00           H  
HETATM   20  H10 UNL     1       0.389   0.755  -0.017  1.00  0.00           H  
HETATM   21  H11 UNL     1       0.115  -0.801  -0.896  1.00  0.00           H  
HETATM   22  H12 UNL     1       1.344  -2.044   0.680  1.00  0.00           H  
HETATM   23  H13 UNL     1       1.587  -0.649   1.776  1.00  0.00           H  
HETATM   24  H14 UNL     1       2.788  -1.144  -1.024  1.00  0.00           H  
HETATM   25  H15 UNL     1       3.587  -1.138   0.578  1.00  0.00           H  
HETATM   26  H16 UNL     1       2.854   2.393   1.139  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    4   14
CONECT    3   15   16   17
CONECT    4    5   18   19
CONECT    5    6   20   21
CONECT    6    7   22   23
CONECT    7    8   24   25
CONECT    8    9    9   10
CONECT   10   26
END
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SMILES for HMDB0031588 (6-Methylheptanoic acid)

CC(C)CCCCC(O)=O
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INCHI for HMDB0031588 (6-Methylheptanoic acid)

InChI=1S/C8H16O2/c1-7(2)5-3-4-6-8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
6-MethylheptanoateGenerator
Cekanoic C8 acidMeSH
Isocaprylic acidHMDB
Isooctanoic acidHMDB
IsocaprylateGenerator
Chemical FormulaC8H16O2
Average Molecular Weight144.2114
Monoisotopic Molecular Weight144.115029756
IUPAC Name6-methylheptanoic acid
Traditional Namecekanoic C8 acid
CAS Registry Number929-10-2
SMILES
CC(C)CCCCC(O)=O
InChI Identifier
InChI=1S/C8H16O2/c1-7(2)5-3-4-6-8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
InChI KeyOEOIWYCWCDBOPA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentMedium-chain fatty acids
Alternative Parents
Substituents
  • Medium-chain fatty acid
  • Methyl-branched fatty acid
  • 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
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point0 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility592.1 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.15 g/LALOGPS
logP2.71ALOGPS
logP2.54ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)5.19ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity40.22 m³·mol⁻¹ChemAxon
Polarizability17.16 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]+135.09731661259
DarkChem[M-H]-129.44931661259
DeepCCS[M+H]+137.51130932474
DeepCCS[M-H]-134.5830932474
DeepCCS[M-2H]-171.15130932474
DeepCCS[M+Na]+146.32430932474
AllCCS[M+H]+135.232859911
AllCCS[M+H-H2O]+131.132859911
AllCCS[M+NH4]+139.032859911
AllCCS[M+Na]+140.032859911
AllCCS[M-H]-136.932859911
AllCCS[M+Na-2H]-139.332859911
AllCCS[M+HCOO]-142.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
6-Methylheptanoic acidCC(C)CCCCC(O)=O1949.5Standard polar33892256
6-Methylheptanoic acidCC(C)CCCCC(O)=O1105.1Standard non polar33892256
6-Methylheptanoic acidCC(C)CCCCC(O)=O1163.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
6-Methylheptanoic acid,1TMS,isomer #1CC(C)CCCCC(=O)O[Si](C)(C)C1236.7Semi standard non polar33892256
6-Methylheptanoic acid,1TBDMS,isomer #1CC(C)CCCCC(=O)O[Si](C)(C)C(C)(C)C1460.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 6-Methylheptanoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-21b4846e8a1a460ea3282017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Methylheptanoic acid GC-MS (1 TMS) - 70eV, Positivesplash10-0076-9100000000-a2ed8435719f3dd18d802017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Methylheptanoic 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 - 6-Methylheptanoic acid 10V, Positive-QTOFsplash10-002b-2900000000-31a6a171e7e0b000ad9d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methylheptanoic acid 20V, Positive-QTOFsplash10-0002-9400000000-df47167e7691795014f02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methylheptanoic acid 40V, Positive-QTOFsplash10-052f-9000000000-398d38484142b0465b4c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methylheptanoic acid 10V, Negative-QTOFsplash10-0006-1900000000-2033c2f16ff660c54c542016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methylheptanoic acid 20V, Negative-QTOFsplash10-0007-7900000000-351333c94be7e75dcc802016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methylheptanoic acid 40V, Negative-QTOFsplash10-0a4l-9000000000-124b80979baf0a240e6e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methylheptanoic acid 10V, Negative-QTOFsplash10-002f-0900000000-0a2f6d2b525425dfc2892021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methylheptanoic acid 20V, Negative-QTOFsplash10-0a6u-0900000000-80be1b55bd49588c1da92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methylheptanoic acid 40V, Negative-QTOFsplash10-066v-9100000000-819c0dfa20bfc06d58972021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methylheptanoic acid 10V, Positive-QTOFsplash10-05ac-9100000000-fd9d340f7a215f5585972021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methylheptanoic acid 20V, Positive-QTOFsplash10-0a4l-9000000000-b10bf370aa82f1bbc8852021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methylheptanoic acid 40V, Positive-QTOFsplash10-0a5c-9000000000-65f0978736f705e4d5e22021-09-23Wishart 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
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008216
KNApSAcK IDNot Available
Chemspider ID81904
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound90716
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1621121
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.