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Showing metabocard for 2-Methylpentan-3-ol (HMDB0302390)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 17:25:29 UTC
Update Date2021-09-23 17:25:29 UTC
HMDB IDHMDB0302390
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Methylpentan-3-ol
Description2-methylpentan-3-ol is a member of the class of compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). 2-methylpentan-3-ol is soluble (in water) and an extremely weak acidic compound (based on its pKa). 2-methylpentan-3-ol can be found in tea, which makes 2-methylpentan-3-ol a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302390 (2-Methylpentan-3-ol)

  Mrv1533007131513362D          

  7  6  0  0  0  0            999 V2000
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    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
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    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
    0.0000    0.0000    0.0000 O   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
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
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3D MOL for HMDB0302390 (2-Methylpentan-3-ol)

HMDB0302390
     RDKit          3D
2-Methylpentan-3-ol
 21 20  0  0  0  0  0  0  0  0999 V2000
    2.2665    0.2908    0.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5109   -0.0692   -0.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1672   -0.6959   -0.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3138   -1.8715    0.3416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7700    0.1969    0.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0656    1.4851   -0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0947   -0.5569    0.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4468    1.4023    0.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7600    0.0193    1.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2844   -0.1597    0.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1037   -0.8443   -1.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4036    0.7882   -1.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2955   -0.8914   -1.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1381   -2.6250   -0.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4500    0.4365    1.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2084    1.2551   -1.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0325    1.8742    0.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2741    2.2616   -0.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8825    0.0496    0.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3874   -0.8055   -0.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9342   -1.5401    0.9687 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
  5  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  3 13  1  0
  4 14  1  0
  5 15  1  0
  6 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
  7 21  1  0
M  END
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3D SDF for HMDB0302390 (2-Methylpentan-3-ol)

  Mrv1533007131513362D          

  7  6  0  0  0  0            999 V2000
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    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
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    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
    0.0000    0.0000    0.0000 O   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
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302390

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H14O/c1-4-6(7)5(2)3/h5-7H,4H2,1-3H3

> <INCHI_KEY>
ISTJMQSHILQAEC-UHFFFAOYSA-N

> <FORMULA>
C6H14O

> <MOLECULAR_WEIGHT>
102.177

> <EXACT_MASS>
102.104465071

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
12.847141614268361

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylpentan-3-ol

> <ALOGPS_LOGP>
1.58

> <JCHEM_LOGP>
1.6648235270000002

> <ALOGPS_LOGS>
-0.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.70098014244407

> <JCHEM_PKA_STRONGEST_BASIC>
-1.179991285694964

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
30.9483

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.05e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-3-pentanol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0302390 (2-Methylpentan-3-ol)

HMDB0302390
     RDKit          3D
2-Methylpentan-3-ol
 21 20  0  0  0  0  0  0  0  0999 V2000
    2.2665    0.2908    0.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5109   -0.0692   -0.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1672   -0.6959   -0.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3138   -1.8715    0.3416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7700    0.1969    0.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0656    1.4851   -0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0947   -0.5569    0.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4468    1.4023    0.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7600    0.0193    1.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2844   -0.1597    0.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1037   -0.8443   -1.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4036    0.7882   -1.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2955   -0.8914   -1.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1381   -2.6250   -0.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4500    0.4365    1.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2084    1.2551   -1.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0325    1.8742    0.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2741    2.2616   -0.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8825    0.0496    0.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3874   -0.8055   -0.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9342   -1.5401    0.9687 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
  5  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  3 13  1  0
  4 14  1  0
  5 15  1  0
  6 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
  7 21  1  0
M  END
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PDB for HMDB0302390 (2-Methylpentan-3-ol)

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       1.540  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.310   1.334   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  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    5                                                            
CONECT    4    1    6                                                       
CONECT    5    2    3    6                                                  
CONECT    6    4    5    7                                                  
CONECT    7    6                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0302390 (2-Methylpentan-3-ol)

COMPND    HMDB0302390
HETATM    1  C1  UNL     1       2.266   0.291   0.572  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.511  -0.069  -0.656  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.167  -0.696  -0.392  1.00  0.00           C  
HETATM    4  O1  UNL     1       0.314  -1.872   0.342  1.00  0.00           O  
HETATM    5  C4  UNL     1      -0.770   0.197   0.364  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.066   1.485  -0.352  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.095  -0.557   0.483  1.00  0.00           C  
HETATM    8  H1  UNL     1       2.447   1.402   0.582  1.00  0.00           H  
HETATM    9  H2  UNL     1       1.760   0.019   1.517  1.00  0.00           H  
HETATM   10  H3  UNL     1       3.284  -0.160   0.575  1.00  0.00           H  
HETATM   11  H4  UNL     1       2.104  -0.844  -1.219  1.00  0.00           H  
HETATM   12  H5  UNL     1       1.404   0.788  -1.352  1.00  0.00           H  
HETATM   13  H6  UNL     1      -0.295  -0.891  -1.386  1.00  0.00           H  
HETATM   14  H7  UNL     1       0.138  -2.625  -0.258  1.00  0.00           H  
HETATM   15  H8  UNL     1      -0.450   0.437   1.383  1.00  0.00           H  
HETATM   16  H9  UNL     1      -1.208   1.255  -1.424  1.00  0.00           H  
HETATM   17  H10 UNL     1      -2.032   1.874   0.082  1.00  0.00           H  
HETATM   18  H11 UNL     1      -0.274   2.262  -0.193  1.00  0.00           H  
HETATM   19  H12 UNL     1      -2.883   0.050   0.942  1.00  0.00           H  
HETATM   20  H13 UNL     1      -2.387  -0.805  -0.579  1.00  0.00           H  
HETATM   21  H14 UNL     1      -1.934  -1.540   0.969  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3   11   12
CONECT    3    4    5   13
CONECT    4   14
CONECT    5    6    7   15
CONECT    6   16   17   18
CONECT    7   19   20   21
END
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SMILES for HMDB0302390 (2-Methylpentan-3-ol)

CCC(O)C(C)C
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INCHI for HMDB0302390 (2-Methylpentan-3-ol)

InChI=1S/C6H14O/c1-4-6(7)5(2)3/h5-7H,4H2,1-3H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC6H14O
Average Molecular Weight102.177
Monoisotopic Molecular Weight102.104465071
IUPAC Name2-methylpentan-3-ol
Traditional Name2-methyl-3-pentanol
CAS Registry NumberNot Available
SMILES
CCC(O)C(C)C
InChI Identifier
InChI=1S/C6H14O/c1-4-6(7)5(2)3/h5-7H,4H2,1-3H3
InChI KeyISTJMQSHILQAEC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentSecondary alcohols
Alternative Parents
Substituents
  • Secondary alcohol
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
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
Predicted Chromatographic Properties
Spectra
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 IDFDB004398
KNApSAcK IDNot Available
Chemspider ID10790
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11264
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