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Showing metabocard for (S)-2-Methyl-1-butanol (HMDB0031527)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:43:50 UTC
Update Date2023-02-21 17:20:45 UTC
HMDB IDHMDB0031527
Secondary Accession Numbers
  • HMDB31527
Metabolite Identification
Common Name(S)-2-Methyl-1-butanol
Description(S)-2-Methyl-1-butanol, also known as sec-butylcarbinol or 2-methyl butanol-1, belongs to the class of organic compounds known as primary alcohols. Primary alcohols are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl). (S)-2-Methyl-1-butanol is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Thus, (S)-2-methyl-1-butanol is considered to be a fatty alcohol lipid molecule. (S)-2-Methyl-1-butanol exists in all eukaryotes, ranging from yeast to humans. (S)-2-Methyl-1-butanol is a malt tasting compound. (S)-2-Methyl-1-butanol is found, on average, in the highest concentration within milk (cow) and it has also been detected, but not quantified, in several different foods, such as red raspberries, nectarines, carobs, wild leeks, and black-eyed pea. This could make (S)-2-methyl-1-butanol a potential biomarker for the consumption of these foods.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031527 ((S)-2-Methyl-1-butanol)

  Mrv1652305261923502D          

  6  5  0  0  0  0            999 V2000
    2.4750   -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
    0.8250    0.0000    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
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
M  END
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3D MOL for HMDB0031527 ((S)-2-Methyl-1-butanol)

HMDB0031527
     RDKit          3D
(S)-2-Methyl-1-butanol
 18 17  0  0  0  0  0  0  0  0999 V2000
    2.1103   -0.1034    0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8873   -0.1804   -0.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3071    0.3232   -0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4679   -0.5700    1.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5754    0.2958   -0.8254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5949    0.7814   -0.0110 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1606    0.9131    0.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0238   -0.3424   -0.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0862   -0.8969    0.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7933   -1.2501   -1.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1168    0.4606   -1.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0912    1.3402    0.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4280   -0.2657    1.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4919   -1.6375    0.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3769   -0.3579    1.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5667    0.8445   -1.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8291   -0.7725   -1.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2032    1.4179    0.6336 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
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
M  END
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3D SDF for HMDB0031527 ((S)-2-Methyl-1-butanol)

  Mrv1652305261923502D          

  6  5  0  0  0  0            999 V2000
    2.4750   -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
    0.8250    0.0000    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
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031527

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)CO

> <INCHI_IDENTIFIER>
InChI=1S/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3

> <INCHI_KEY>
QPRQEDXDYOZYLA-UHFFFAOYSA-N

> <FORMULA>
C5H12O

> <MOLECULAR_WEIGHT>
88.1482

> <EXACT_MASS>
88.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
10.992265927493843

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylbutan-1-ol

> <ALOGPS_LOGP>
1.24

> <JCHEM_LOGP>
1.1702947723333335

> <ALOGPS_LOGS>
-0.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.501123795275216

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7048084519466205

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
26.606499999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.20e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-1-butanol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0031527 ((S)-2-Methyl-1-butanol)

HMDB0031527
     RDKit          3D
(S)-2-Methyl-1-butanol
 18 17  0  0  0  0  0  0  0  0999 V2000
    2.1103   -0.1034    0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8873   -0.1804   -0.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3071    0.3232   -0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4679   -0.5700    1.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5754    0.2958   -0.8254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5949    0.7814   -0.0110 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1606    0.9131    0.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0238   -0.3424   -0.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0862   -0.8969    0.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7933   -1.2501   -1.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1168    0.4606   -1.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0912    1.3402    0.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4280   -0.2657    1.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4919   -1.6375    0.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3769   -0.3579    1.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5667    0.8445   -1.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8291   -0.7725   -1.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2032    1.4179    0.6336 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
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
M  END
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PDB for HMDB0031527 ((S)-2-Methyl-1-butanol)

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       4.620  -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       1.540   0.000   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  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    5                                                            
CONECT    3    1    5                                                       
CONECT    4    5    6                                                       
CONECT    5    2    3    4                                                  
CONECT    6    4                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for HMDB0031527 ((S)-2-Methyl-1-butanol)

COMPND    HMDB0031527
HETATM    1  C1  UNL     1       2.110  -0.103   0.075  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.887  -0.180  -0.818  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.307   0.323  -0.049  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.468  -0.570   1.167  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.575   0.296  -0.825  1.00  0.00           C  
HETATM    6  O1  UNL     1      -2.595   0.781  -0.011  1.00  0.00           O  
HETATM    7  H1  UNL     1       2.161   0.913   0.500  1.00  0.00           H  
HETATM    8  H2  UNL     1       3.024  -0.342  -0.545  1.00  0.00           H  
HETATM    9  H3  UNL     1       2.086  -0.897   0.852  1.00  0.00           H  
HETATM   10  H4  UNL     1       0.793  -1.250  -1.097  1.00  0.00           H  
HETATM   11  H5  UNL     1       1.117   0.461  -1.702  1.00  0.00           H  
HETATM   12  H6  UNL     1      -0.091   1.340   0.334  1.00  0.00           H  
HETATM   13  H7  UNL     1      -1.428  -0.266   1.649  1.00  0.00           H  
HETATM   14  H8  UNL     1      -0.492  -1.638   0.846  1.00  0.00           H  
HETATM   15  H9  UNL     1       0.377  -0.358   1.833  1.00  0.00           H  
HETATM   16  H10 UNL     1      -1.567   0.844  -1.764  1.00  0.00           H  
HETATM   17  H11 UNL     1      -1.829  -0.772  -1.079  1.00  0.00           H  
HETATM   18  H12 UNL     1      -2.203   1.418   0.634  1.00  0.00           H  
CONECT    1    2    7    8    9
CONECT    2    3   10   11
CONECT    3    4    5   12
CONECT    4   13   14   15
CONECT    5    6   16   17
CONECT    6   18
END
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SMILES for HMDB0031527 ((S)-2-Methyl-1-butanol)

CCC(C)CO
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INCHI for HMDB0031527 ((S)-2-Methyl-1-butanol)

InChI=1S/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
Chemical FormulaC5H12O
Average Molecular Weight88.1482
Monoisotopic Molecular Weight88.088815006
IUPAC Name2-methylbutan-1-ol
Traditional Name2-methyl-1-butanol
CAS Registry Number1565-80-6
SMILES
CCC(C)CO
InChI Identifier
InChI=1S/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3
InChI KeyQPRQEDXDYOZYLA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as primary alcohols. Primary alcohols are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentPrimary alcohols
Alternative Parents
Substituents
  • Hydrocarbon derivative
  • Primary alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point128.00 to 130.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility32200 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.290The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008130
KNApSAcK IDC00050415
Chemspider ID8398
KEGG Compound IDNot Available
BioCyc IDCPD-7033
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound8723
PDB IDNot Available
ChEBI ID48945
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1059521
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.. .