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Showing metabocard for 4-methyl-1-hexanol (HMDB0303837)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 05:01:23 UTC
Update Date2021-09-24 05:01:23 UTC
HMDB IDHMDB0303837
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-methyl-1-hexanol
Description4-Methyl-1-hexanol belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Based on a literature review very few articles have been published on 4-Methyl-1-hexanol.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303837 (4-methyl-1-hexanol)


  Mrv1533007131513572D          

  8  7  0  0  0  0            999 V2000
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
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3D MOL for HMDB0303837 (4-methyl-1-hexanol)

HMDB0303837
     RDKit          3D
4-methyl-1-hexanol
 24 23  0  0  0  0  0  0  0  0999 V2000
   -2.4994   -0.0899   -1.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2264   -0.6691   -0.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5338    0.3428    0.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4392    0.7398    1.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7063   -0.2244    1.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7514   -0.6998    0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2113    0.4497   -0.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2011    0.0326   -1.6974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2999   -0.0728   -0.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3537    0.9053   -1.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8621   -0.7689   -1.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5654   -0.9425   -1.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4814   -1.5392    0.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2472    1.2448   -0.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9810    1.6258    2.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3989   -0.0810    2.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4484    1.0031    1.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0902    0.5903    1.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4209   -1.0739    1.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3737   -1.4948   -0.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6369   -1.1018    0.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3302    0.8349   -1.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6365    1.2700   -0.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9785   -0.2809   -1.2036 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  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
  4 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
M  END
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3D SDF for HMDB0303837 (4-methyl-1-hexanol)


  Mrv1533007131513572D          

  8  7  0  0  0  0            999 V2000
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303837

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)CCCO

> <INCHI_IDENTIFIER>
InChI=1S/C7H16O/c1-3-7(2)5-4-6-8/h7-8H,3-6H2,1-2H3

> <INCHI_KEY>
YNPVNLWKVZZBTM-UHFFFAOYSA-N

> <FORMULA>
C7H16O

> <MOLECULAR_WEIGHT>
116.204

> <EXACT_MASS>
116.120115135

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
14.999474446170861

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methylhexan-1-ol

> <ALOGPS_LOGP>
2.49

> <JCHEM_LOGP>
1.9814783723333331

> <ALOGPS_LOGS>
-1.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.785718000748133

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0177269464727647

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
35.88549999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methylhexan-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0303837 (4-methyl-1-hexanol)

HMDB0303837
     RDKit          3D
4-methyl-1-hexanol
 24 23  0  0  0  0  0  0  0  0999 V2000
   -2.4994   -0.0899   -1.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2264   -0.6691   -0.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5338    0.3428    0.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4392    0.7398    1.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7063   -0.2244    1.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7514   -0.6998    0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2113    0.4497   -0.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2011    0.0326   -1.6974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2999   -0.0728   -0.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3537    0.9053   -1.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8621   -0.7689   -1.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5654   -0.9425   -1.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4814   -1.5392    0.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2472    1.2448   -0.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9810    1.6258    2.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3989   -0.0810    2.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4484    1.0031    1.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0902    0.5903    1.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4209   -1.0739    1.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3737   -1.4948   -0.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6369   -1.1018    0.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3302    0.8349   -1.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6365    1.2700   -0.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9785   -0.2809   -1.2036 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  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
  4 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
M  END
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PDB for HMDB0303837 (4-methyl-1-hexanol)

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0      -2.104  -0.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.564   0.976   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.231  -0.564   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.897  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.565  -1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.898  -0.564   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    7                                                            
CONECT    3    1    7                                                       
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4    8                                                       
CONECT    7    2    3    5                                                  
CONECT    8    6                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0303837 (4-methyl-1-hexanol)

COMPND    HMDB0303837
HETATM    1  C1  UNL     1      -2.499  -0.090  -1.055  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.226  -0.669  -0.507  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.534   0.343   0.375  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.439   0.740   1.550  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.706  -0.224   1.020  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.751  -0.700   0.067  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.211   0.450  -0.801  1.00  0.00           C  
HETATM    8  O1  UNL     1       3.201   0.033  -1.697  1.00  0.00           O  
HETATM    9  H1  UNL     1      -3.300  -0.073  -0.300  1.00  0.00           H  
HETATM   10  H2  UNL     1      -2.354   0.905  -1.526  1.00  0.00           H  
HETATM   11  H3  UNL     1      -2.862  -0.769  -1.872  1.00  0.00           H  
HETATM   12  H4  UNL     1      -0.565  -0.943  -1.329  1.00  0.00           H  
HETATM   13  H5  UNL     1      -1.481  -1.539   0.122  1.00  0.00           H  
HETATM   14  H6  UNL     1      -0.247   1.245  -0.197  1.00  0.00           H  
HETATM   15  H7  UNL     1      -0.981   1.626   2.012  1.00  0.00           H  
HETATM   16  H8  UNL     1      -1.399  -0.081   2.277  1.00  0.00           H  
HETATM   17  H9  UNL     1      -2.448   1.003   1.218  1.00  0.00           H  
HETATM   18  H10 UNL     1       1.090   0.590   1.697  1.00  0.00           H  
HETATM   19  H11 UNL     1       0.421  -1.074   1.710  1.00  0.00           H  
HETATM   20  H12 UNL     1       1.374  -1.495  -0.606  1.00  0.00           H  
HETATM   21  H13 UNL     1       2.637  -1.102   0.607  1.00  0.00           H  
HETATM   22  H14 UNL     1       1.330   0.835  -1.359  1.00  0.00           H  
HETATM   23  H15 UNL     1       2.636   1.270  -0.202  1.00  0.00           H  
HETATM   24  H16 UNL     1       3.979  -0.281  -1.204  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   20   21
CONECT    7    8   22   23
CONECT    8   24
END
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SMILES for HMDB0303837 (4-methyl-1-hexanol)

CCC(C)CCCO
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INCHI for HMDB0303837 (4-methyl-1-hexanol)

InChI=1S/C7H16O/c1-3-7(2)5-4-6-8/h7-8H,3-6H2,1-2H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC7H16O
Average Molecular Weight116.204
Monoisotopic Molecular Weight116.120115135
IUPAC Name4-methylhexan-1-ol
Traditional Name4-methylhexan-1-ol
CAS Registry NumberNot Available
SMILES
CCC(C)CCCO
InChI Identifier
InChI=1S/C7H16O/c1-3-7(2)5-4-6-8/h7-8H,3-6H2,1-2H3
InChI KeyYNPVNLWKVZZBTM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohols
Direct ParentFatty alcohols
Alternative Parents
Substituents
  • Fatty alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
DispositionNot Available
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
logP2.49ALOGPS
logP1.98ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)16.79ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity35.89 m³·mol⁻¹ChemAxon
Polarizability15 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
AllCCS[M+H]+129.38632859911
AllCCS[M+H-H2O]+125.14432859911
AllCCS[M+Na]+134.48432859911
AllCCS[M+NH4]+133.34232859911
AllCCS[M-H]-133.77132859911
AllCCS[M+Na-2H]-137.12332859911
AllCCS[M+HCOO]-140.84632859911
DeepCCS[M+H]+131.58430932474
DeepCCS[M-H]-129.03630932474
DeepCCS[M-2H]-165.24930932474
DeepCCS[M+Na]+140.24930932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-methyl-1-hexanol 10V, Positive-QTOFsplash10-00kb-9700000000-76b897fc6500d5f058642019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-methyl-1-hexanol 20V, Positive-QTOFsplash10-0002-9200000000-62ad1671b5ac5f73fe6f2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-methyl-1-hexanol 40V, Positive-QTOFsplash10-0a4i-9000000000-2eb39d92e9feaf975a9a2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-methyl-1-hexanol 10V, Negative-QTOFsplash10-014i-3900000000-8d456d34972fe81c0f4d2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-methyl-1-hexanol 20V, Negative-QTOFsplash10-014i-8900000000-509448d285db7289f9c92019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-methyl-1-hexanol 40V, Negative-QTOFsplash10-05mn-9000000000-8e1ed04d5be807fdd2582019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-methyl-1-hexanol 10V, Positive-QTOFsplash10-0a4r-9000000000-bfd200fb737e15b4b0e72021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-methyl-1-hexanol 20V, Positive-QTOFsplash10-0abc-9000000000-26279992a3ad8a5515592021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-methyl-1-hexanol 40V, Positive-QTOFsplash10-052f-9000000000-628c76a48801dfb8fc0b2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-methyl-1-hexanol 10V, Negative-QTOFsplash10-014i-0900000000-17b499e45ef26c65acab2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-methyl-1-hexanol 20V, Negative-QTOFsplash10-014i-1900000000-1a6e4c77a5fe853e0de92021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-methyl-1-hexanol 40V, Negative-QTOFsplash10-0006-9000000000-4eca994b4dcddbe8ca5a2021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDFDB029644
KNApSAcK IDNot Available
Chemspider ID88807
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound98346
PDB IDNot Available
ChEBI IDNot Available
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 ReferencesNot Available