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Showing metabocard for 2-Methylheptanoic acid (HMDB0031587)

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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 IDHMDB0031587
Secondary Accession Numbers
  • HMDB31587
Metabolite Identification
Common Name2-Methylheptanoic acid
Description2-Methylheptanoic 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 significant number of articles have been published on 2-Methylheptanoic acid.
Structure
Data?1677000055
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031587 (2-Methylheptanoic acid)


  Mrv0541 02241215432D          

 10  9  0  0  0  0            999 V2000
    1.4430    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4430    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7005    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4430    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420   -1.4430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4430   -1.4430    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  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0031587 (2-Methylheptanoic acid)

HMDB0031587
     RDKit          3D
2-Methylheptanoic acid
 26 25  0  0  0  0  0  0  0  0999 V2000
    3.4099    0.7653   -0.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9018    0.5116   -0.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5951   -0.7985    0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2883   -1.4285    0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9594   -0.8298    0.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4013    0.4399   -0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7428    0.9087    0.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6132    0.3575   -1.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9754    1.0681   -2.3888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5651   -0.5544   -2.0297 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    1.8405   -0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0014    0.1562   -0.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5932    0.4635    0.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261    1.3491    0.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7458    0.6166   -1.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3566   -1.5326   -0.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8226   -0.7290    1.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3991   -2.4852    0.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2181   -1.7337   -1.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7628   -1.6210    0.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8395   -0.6653    1.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7233    1.2795    0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5868    1.6150    1.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3435    0.0529    0.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3468    1.4361   -0.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5335   -0.4825   -1.7109 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
  5  6  1  0
  6  7  1  0
  6  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
  2 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
  7 23  1  0
  7 24  1  0
  7 25  1  0
 10 26  1  0
M  END
Download

3D SDF for HMDB0031587 (2-Methylheptanoic acid)


  Mrv0541 02241215432D          

 10  9  0  0  0  0            999 V2000
    1.4430    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4430    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7005    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4430    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420   -1.4430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4430   -1.4430    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  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031587

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
NKBWMBRPILTCRD-UHFFFAOYSA-N

> <FORMULA>
C8H16O2

> <MOLECULAR_WEIGHT>
144.2114

> <EXACT_MASS>
144.115029756

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
17.11820850894355

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylheptanoic acid

> <ALOGPS_LOGP>
2.61

> <JCHEM_LOGP>
2.7984510709999997

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.148228133398498

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
40.249100000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methylheptanoic acid

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031587 (2-Methylheptanoic acid)

HMDB0031587
     RDKit          3D
2-Methylheptanoic acid
 26 25  0  0  0  0  0  0  0  0999 V2000
    3.4099    0.7653   -0.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9018    0.5116   -0.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5951   -0.7985    0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2883   -1.4285    0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9594   -0.8298    0.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4013    0.4399   -0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7428    0.9087    0.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6132    0.3575   -1.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9754    1.0681   -2.3888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5651   -0.5544   -2.0297 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    1.8405   -0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0014    0.1562   -0.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5932    0.4635    0.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261    1.3491    0.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7458    0.6166   -1.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3566   -1.5326   -0.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8226   -0.7290    1.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3991   -2.4852    0.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2181   -1.7337   -1.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7628   -1.6210    0.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8395   -0.6653    1.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7233    1.2795    0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5868    1.6150    1.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3435    0.0529    0.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3468    1.4361   -0.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5335   -0.4825   -1.7109 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
  5  6  1  0
  6  7  1  0
  6  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
  2 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
  7 23  1  0
  7 24  1  0
  7 25  1  0
 10 26  1  0
M  END
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PDB for HMDB0031587 (2-Methylheptanoic 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       2.694   0.384   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.694   1.924   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.308   2.694   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.078   1.924   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.078   0.384   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.308  -0.384   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.694   0.384   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.078  -2.694   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.308  -1.924   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.694  -2.694   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6                                                            
CONECT    8    9                                                            
CONECT    9    6    8   10                                                  
CONECT   10    9                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0031587 (2-Methylheptanoic acid)

COMPND    HMDB0031587
HETATM    1  C1  UNL     1       3.410   0.765  -0.086  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.902   0.512  -0.418  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.595  -0.799   0.194  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.288  -1.429   0.040  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.959  -0.830   0.506  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.401   0.440  -0.102  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.743   0.909   0.485  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.613   0.357  -1.569  1.00  0.00           C  
HETATM    9  O1  UNL     1      -0.975   1.068  -2.389  1.00  0.00           O  
HETATM   10  O2  UNL     1      -2.565  -0.554  -2.030  1.00  0.00           O  
HETATM   11  H1  UNL     1       3.635   1.841  -0.205  1.00  0.00           H  
HETATM   12  H2  UNL     1       4.001   0.156  -0.774  1.00  0.00           H  
HETATM   13  H3  UNL     1       3.593   0.464   0.968  1.00  0.00           H  
HETATM   14  H4  UNL     1       1.426   1.349   0.150  1.00  0.00           H  
HETATM   15  H5  UNL     1       1.746   0.617  -1.484  1.00  0.00           H  
HETATM   16  H6  UNL     1       2.357  -1.533  -0.248  1.00  0.00           H  
HETATM   17  H7  UNL     1       1.823  -0.729   1.307  1.00  0.00           H  
HETATM   18  H8  UNL     1       0.399  -2.485   0.503  1.00  0.00           H  
HETATM   19  H9  UNL     1       0.218  -1.734  -1.070  1.00  0.00           H  
HETATM   20  H10 UNL     1      -1.763  -1.621   0.492  1.00  0.00           H  
HETATM   21  H11 UNL     1      -0.840  -0.665   1.634  1.00  0.00           H  
HETATM   22  H12 UNL     1      -0.723   1.280   0.100  1.00  0.00           H  
HETATM   23  H13 UNL     1      -2.587   1.615   1.324  1.00  0.00           H  
HETATM   24  H14 UNL     1      -3.343   0.053   0.840  1.00  0.00           H  
HETATM   25  H15 UNL     1      -3.347   1.436  -0.281  1.00  0.00           H  
HETATM   26  H16 UNL     1      -3.534  -0.483  -1.711  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14   15
CONECT    3    4   16   17
CONECT    4    5   18   19
CONECT    5    6   20   21
CONECT    6    7    8   22
CONECT    7   23   24   25
CONECT    8    9    9   10
CONECT   10   26
END
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SMILES for HMDB0031587 (2-Methylheptanoic acid)

CCCCCC(C)C(O)=O
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INCHI for HMDB0031587 (2-Methylheptanoic acid)

InChI=1S/C8H16O2/c1-3-4-5-6-7(2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-MethylheptanoateGenerator
2-Methyl-heptanoic acidHMDB
2-Methylenanthic acidHMDB
alpha-Methylheptanoic acidHMDB
Amylmethylacetic acidHMDB
FEMA 2706HMDB
Methylamylacetic acidHMDB
Chemical FormulaC8H16O2
Average Molecular Weight144.2114
Monoisotopic Molecular Weight144.115029756
IUPAC Name2-methylheptanoic acid
Traditional Name2-methylheptanoic acid
CAS Registry Number1188-02-9
SMILES
CCCCCC(C)C(O)=O
InChI Identifier
InChI=1S/C8H16O2/c1-3-4-5-6-7(2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
InChI KeyNKBWMBRPILTCRD-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
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting Point15.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Boiling Point140.00 °C. @ 30.00 mm HgThe Good Scents Company Information System
Water Solubility0 slightlyThe Good Scents Company Information System
LogP2.579 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.46 g/LALOGPS
logP2.61ALOGPS
logP2.8ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)5.15ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity40.25 m³·mol⁻¹ChemAxon
Polarizability17.12 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]+134.72731661259
DarkChem[M-H]-129.63431661259
DeepCCS[M+H]+139.84530932474
DeepCCS[M-H]-136.88830932474
DeepCCS[M-2H]-173.69530932474
DeepCCS[M+Na]+148.52330932474
AllCCS[M+H]+136.332859911
AllCCS[M+H-H2O]+132.232859911
AllCCS[M+NH4]+140.032859911
AllCCS[M+Na]+141.132859911
AllCCS[M-H]-137.032859911
AllCCS[M+Na-2H]-139.432859911
AllCCS[M+HCOO]-142.032859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.4.99 minutes32390414
Predicted by Siyang on May 30, 202214.047 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.21 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid29.7 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1961.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid434.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid157.5 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid268.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid294.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid579.8 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid604.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)126.3 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1120.2 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid413.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1290.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid371.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid384.9 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate488.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA431.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water42.3 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Methylheptanoic acidCCCCCC(C)C(O)=O1932.4Standard polar33892256
2-Methylheptanoic acidCCCCCC(C)C(O)=O1103.5Standard non polar33892256
2-Methylheptanoic acidCCCCCC(C)C(O)=O1141.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Methylheptanoic acid,1TMS,isomer #1CCCCCC(C)C(=O)O[Si](C)(C)C1189.1Semi standard non polar33892256
2-Methylheptanoic acid,1TBDMS,isomer #1CCCCCC(C)C(=O)O[Si](C)(C)C(C)(C)C1408.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methylheptanoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-054o-9100000000-ffba3906f567b38fbb092017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methylheptanoic acid GC-MS (1 TMS) - 70eV, Positivesplash10-060d-9200000000-059185e9bb952a65f7f22017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-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 - 2-Methylheptanoic acid 10V, Positive-QTOFsplash10-0002-4900000000-6e4d49649b0292db08802016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylheptanoic acid 20V, Positive-QTOFsplash10-0002-9300000000-6807278cec676b13f8212016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylheptanoic acid 40V, Positive-QTOFsplash10-052f-9000000000-9aad5ab9a4aacf80e05e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylheptanoic acid 10V, Negative-QTOFsplash10-0006-1900000000-457d186ffe8b0f5c09022016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylheptanoic acid 20V, Negative-QTOFsplash10-0005-9700000000-a6678d7cd0ce1d3fc2642016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylheptanoic acid 40V, Negative-QTOFsplash10-0592-9000000000-adf2beb1c8b940c6eed62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylheptanoic acid 10V, Positive-QTOFsplash10-0a4i-9200000000-eaee1ece903bee69a83c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylheptanoic acid 20V, Positive-QTOFsplash10-0a4i-9000000000-c06bf0b4f292d8df300a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylheptanoic acid 40V, Positive-QTOFsplash10-0a4i-9000000000-de4960ff1c6b7b91b27f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylheptanoic acid 10V, Negative-QTOFsplash10-0006-0900000000-91a6d7eda80533c9e0fe2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylheptanoic acid 20V, Negative-QTOFsplash10-0006-2900000000-2fbceea9921f94d18eea2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylheptanoic acid 40V, Negative-QTOFsplash10-0006-9000000000-d948d5d95ae14e701f572021-09-22Wishart 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 IDFDB008214
KNApSAcK IDNot Available
Chemspider ID13821
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14475
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1029221
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.