Showing metabocard for 2-methylbutan-1-ol (MMDBc0033036)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:32:01 UTC
Update Date2024-04-30 19:59:03 UTC
Metabolite IDMMDBc0033036
Metabolite Identification
Common Name2-methylbutan-1-ol
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
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x000055e070ea40d8>


  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 #<Metabolite:0x000055e070ea40d8>

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 #<Metabolite:0x000055e070ea40d8>


  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>
MMDBc0033036

> <DATABASE_NAME>
MIME

> <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 #<Metabolite:0x000055e070ea40d8>

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 #<Metabolite:0x000055e070ea40d8>

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 #<Metabolite:0x000055e070ea40d8>

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 #<Metabolite:0x000055e070ea40d8>

CCC(C)CO
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INCHI for #<Metabolite:0x000055e070ea40d8>

InChI=1S/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3
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Synonyms
ValueSource
2-Methyl butanol-1ChEBI
2-Methyl-1-butanolChEBI
2-Methyl-N-butanolChEBI
2-MethylbutanolChEBI
2-Methylbutyl alcoholChEBI
Active amyl alcoholChEBI
Active primary amyl alcoholChEBI
CH3CH2CH(CH3)CH2OHChEBI
Methyl-2-butan-1-olChEBI
Primary active amyl alcoholChEBI
Sec-butylcarbinolChEBI
(+/-)-2-methyl-1-butanolHMDB
(1)-2-Methylbutan-1-olHMDB
(S)-(-)-2-Methyl-1-butanolHMDB
(S)-2-Methylbutan-1-olHMDB
2-Methyl-(.+/-.)-1-butanolHMDB
2-Methyl-(2S)-1-butanolHMDB
2-Methyl-(S)-1-butanolHMDB
2-Methylbutan-1-olHMDB
D-2-METHYL-1-butanolHMDB
DL-2-Methyl-1-butanolHMDB
DL-2-METHYL-1-butanol, practHMDB
DL-Sec-butyl carbinolHMDB
L-2-Methyl-1-butanolHMDB
Sec-butyl carbinolHMDB
Molecular FormulaC5H12O
Average Mass88.1482
Monoisotopic Mass88.088815006
IUPAC Name2-methylbutan-1-ol
Traditional Name2-methyl-1-butanol
CAS Registry Number137-32-6
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