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Showing metabocard for 3-Methylheptane (HMDB0031583)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:44:11 UTC
Update Date2022-03-07 02:53:02 UTC
HMDB IDHMDB0031583
Secondary Accession Numbers
  • HMDB31583
Metabolite Identification
Common Name3-Methylheptane
Description3-Methylheptane belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. 3-Methylheptane is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Thus, 3-methylheptane is considered to be a hydrocarbon lipid molecule. 3-Methylheptane has been detected, but not quantified, in a few different foods, such as herbs and spices, pulses, and tea. This could make 3-methylheptane a potential biomarker for the consumption of these foods.
Structure
Data?1563862143
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031583 (3-Methylheptane)


  Mrv1652305261923582D          

  8  7  0  0  0  0            999 V2000
    1.3480   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  3  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  1  0  0  0  0
M  END
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3D MOL for HMDB0031583 (3-Methylheptane)

HMDB0031583
     RDKit          3D
3-Methylheptane
 26 25  0  0  0  0  0  0  0  0999 V2000
    3.6531   -0.6269    0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2239   -0.9818   -0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2885    0.2042    0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1055   -0.2872   -0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1456    0.7749   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9203    2.0118   -0.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4805    0.1751   -0.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7778   -1.0473    0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7425    0.4382    0.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3046   -0.8433   -0.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9872   -1.3146    0.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8509   -1.8339    0.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1293   -1.1933   -1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5731    0.9821   -0.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3527    0.5464    1.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1507   -0.6533   -1.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3767   -1.1446    0.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2551    0.9912    1.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6190    2.7955   -0.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2737    1.8643   -1.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1069    2.3789   -0.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3387   -0.1760   -1.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2822    0.9236   -0.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3013   -0.8682    1.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3087   -1.9432   -0.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8769   -1.1728    0.4960 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
  5  7  1  0
  7  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
  4 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
M  END
Download

3D SDF for HMDB0031583 (3-Methylheptane)


  Mrv1652305261923582D          

  8  7  0  0  0  0            999 V2000
    1.3480   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  3  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031583

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC(C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C8H18/c1-4-6-7-8(3)5-2/h8H,4-7H2,1-3H3

> <INCHI_KEY>
LAIUFBWHERIJIH-UHFFFAOYSA-N

> <FORMULA>
C8H18

> <MOLECULAR_WEIGHT>
114.2285

> <EXACT_MASS>
114.140850576

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
16.06741375657294

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylheptane

> <ALOGPS_LOGP>
4.82

> <JCHEM_LOGP>
3.8627256539999997

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
38.5578

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methylheptane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0031583 (3-Methylheptane)

HMDB0031583
     RDKit          3D
3-Methylheptane
 26 25  0  0  0  0  0  0  0  0999 V2000
    3.6531   -0.6269    0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2239   -0.9818   -0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2885    0.2042    0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1055   -0.2872   -0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1456    0.7749   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9203    2.0118   -0.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4805    0.1751   -0.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7778   -1.0473    0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7425    0.4382    0.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3046   -0.8433   -0.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9872   -1.3146    0.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8509   -1.8339    0.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1293   -1.1933   -1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5731    0.9821   -0.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3527    0.5464    1.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1507   -0.6533   -1.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3767   -1.1446    0.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2551    0.9912    1.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6190    2.7955   -0.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2737    1.8643   -1.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1069    2.3789   -0.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3387   -0.1760   -1.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2822    0.9236   -0.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3013   -0.8682    1.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3087   -1.9432   -0.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8769   -1.1728    0.4960 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
  5  7  1  0
  7  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
  4 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
M  END
Download

PDB for HMDB0031583 (3-Methylheptane)

HEADER    PROTEIN                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         0                                  
HETATM    1  C   UNK     0       2.516  -0.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.518  -0.564   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.851   0.976   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.185  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.517  -1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.851  -0.564   0.000  0.00  0.00           C+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    8                                                            
CONECT    4    1    6                                                       
CONECT    5    2    8                                                       
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    3    5    7                                                  
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0031583 (3-Methylheptane)

COMPND    HMDB0031583
HETATM    1  C1  UNL     1       3.653  -0.627   0.180  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.224  -0.982  -0.140  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.288   0.204   0.128  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.106  -0.287  -0.232  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.146   0.775  -0.021  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.920   2.012  -0.839  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.480   0.175  -0.457  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.778  -1.047   0.384  1.00  0.00           C  
HETATM    9  H1  UNL     1       3.743   0.438   0.508  1.00  0.00           H  
HETATM   10  H2  UNL     1       4.305  -0.843  -0.692  1.00  0.00           H  
HETATM   11  H3  UNL     1       3.987  -1.315   0.998  1.00  0.00           H  
HETATM   12  H4  UNL     1       1.851  -1.834   0.461  1.00  0.00           H  
HETATM   13  H5  UNL     1       2.129  -1.193  -1.229  1.00  0.00           H  
HETATM   14  H6  UNL     1       1.573   0.982  -0.607  1.00  0.00           H  
HETATM   15  H7  UNL     1       1.353   0.546   1.158  1.00  0.00           H  
HETATM   16  H8  UNL     1      -0.151  -0.653  -1.270  1.00  0.00           H  
HETATM   17  H9  UNL     1      -0.377  -1.145   0.418  1.00  0.00           H  
HETATM   18  H10 UNL     1      -1.255   0.991   1.061  1.00  0.00           H  
HETATM   19  H11 UNL     1      -1.619   2.796  -0.424  1.00  0.00           H  
HETATM   20  H12 UNL     1      -1.274   1.864  -1.890  1.00  0.00           H  
HETATM   21  H13 UNL     1       0.107   2.379  -0.846  1.00  0.00           H  
HETATM   22  H14 UNL     1      -2.339  -0.176  -1.518  1.00  0.00           H  
HETATM   23  H15 UNL     1      -3.282   0.924  -0.435  1.00  0.00           H  
HETATM   24  H16 UNL     1      -2.301  -0.868   1.387  1.00  0.00           H  
HETATM   25  H17 UNL     1      -2.309  -1.943  -0.078  1.00  0.00           H  
HETATM   26  H18 UNL     1      -3.877  -1.173   0.496  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3   12   13
CONECT    3    4   14   15
CONECT    4    5   16   17
CONECT    5    6    7   18
CONECT    6   19   20   21
CONECT    7    8   22   23
CONECT    8   24   25   26
END
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SMILES for HMDB0031583 (3-Methylheptane)

CCCCC(C)CC
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INCHI for HMDB0031583 (3-Methylheptane)

InChI=1S/C8H18/c1-4-6-7-8(3)5-2/h8H,4-7H2,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-EthylhexaneHMDB
3-Methyl-(S)-heptaneHMDB
3-Methyl-heptaneHMDB
Chemical FormulaC8H18
Average Molecular Weight114.2285
Monoisotopic Molecular Weight114.140850576
IUPAC Name3-methylheptane
Traditional Name3-methylheptane
CAS Registry Number589-81-1
SMILES
CCCCC(C)CC
InChI Identifier
InChI=1S/C8H18/c1-4-6-7-8(3)5-2/h8H,4-7H2,1-3H3
InChI KeyLAIUFBWHERIJIH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassSaturated hydrocarbons
Sub ClassAlkanes
Direct ParentBranched alkanes
Alternative ParentsNot Available
Substituents
  • Branched alkane
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Not AvailableNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-100 °CNot Available
Boiling Point118.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.00079 mg/mL at 25 °CNot Available
LogP4.627 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0047 g/LALOGPS
logP4.82ALOGPS
logP3.86ChemAxon
logS-4.4ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity38.56 m³·mol⁻¹ChemAxon
Polarizability16.07 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]+125.15431661259
DarkChem[M-H]-122.65131661259
DeepCCS[M+H]+136.41630932474
DeepCCS[M-H]-134.27630932474
DeepCCS[M-2H]-170.13630932474
DeepCCS[M+Na]+145.08730932474
AllCCS[M+H]+130.232859911
AllCCS[M+H-H2O]+125.932859911
AllCCS[M+NH4]+134.232859911
AllCCS[M+Na]+135.332859911
AllCCS[M-H]-136.832859911
AllCCS[M+Na-2H]-140.132859911
AllCCS[M+HCOO]-143.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-MethylheptaneCCCCC(C)CC777.1Standard polar33892256
3-MethylheptaneCCCCC(C)CC772.8Standard non polar33892256
3-MethylheptaneCCCCC(C)CC771.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 3-Methylheptane CI-B (Non-derivatized)splash10-08fr-9600000000-b6f5cb1d2e616b01ee932017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 3-Methylheptane CI-B (Non-derivatized)splash10-08fr-9600000000-b6f5cb1d2e616b01ee932018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methylheptane GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4v-9000000000-315960b02095f85df58d2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methylheptane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methylheptane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-052f-9000000000-822b8f417f18da81f07f2014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylheptane 10V, Positive-QTOFsplash10-014i-1900000000-aad653cdbaacc5cc80fe2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylheptane 20V, Positive-QTOFsplash10-014i-8900000000-65e884dd87ae895787d82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylheptane 40V, Positive-QTOFsplash10-052f-9000000000-afc71085d822759a47e32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylheptane 10V, Negative-QTOFsplash10-03di-0900000000-de4ccc0beb543af81cca2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylheptane 20V, Negative-QTOFsplash10-03di-0900000000-e120b0e33aff30653b862016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylheptane 40V, Negative-QTOFsplash10-06r5-9200000000-ae2442b8e5fbc60ebd142016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylheptane 10V, Positive-QTOFsplash10-0a4l-9000000000-0c5c5b0123b201a01ecf2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylheptane 20V, Positive-QTOFsplash10-0a4i-9000000000-81d877324c583035662a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylheptane 40V, Positive-QTOFsplash10-0006-9000000000-0c5a8e790f719bdc4d6f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylheptane 10V, Negative-QTOFsplash10-03di-0900000000-e85376f8875d5d8518a42021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylheptane 20V, Negative-QTOFsplash10-03di-0900000000-7f4fa004fea60c3d18b72021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylheptane 40V, Negative-QTOFsplash10-08fs-9400000000-eccdf5aa63e74c4c86a22021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Feces
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008209
KNApSAcK IDNot Available
Chemspider ID11035
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link3-Methylheptane
METLIN IDNot Available
PubChem Compound11519
PDB IDNot Available
ChEBI ID35547
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1120591
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .