Showing metabocard for 1-Pentanol (MMDBc0000266)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2020-10-27 23:48:06 UTC
Update Date2024-09-27 17:27:54 UTC
Metabolite IDMMDBc0000266
Metabolite Identification
Common Name1-Pentanol
DescriptionAmyl alcohol is an organic compound with the formula C5H12O. All eight isomers of amyl alcohol are known:; It is a colourless liquid of density 0.8247 g/cm3 (0 oC), boiling at 131.6 oC, slightly soluble in water, easily soluble in organic solvents. It possesses a characteristic strong smell and a sharp burning taste. When pure, it is nontoxic, while the impure product is toxic. On passing its vapour through a red-hot tube, it decomposes with production of acetylene, ethylene, propylene, and other compounds. It is oxidized by chromic acid to isovaleraldehyde, and it forms crystalline addition compounds with calcium chloride and tin(IV) chloride. The other amyl alcohols may be obtained synthetically. Of these, tertiary butyl carbinol has been the most difficult to obtain, its synthesis having first been reported in 1891, by L. Tissier (Comptes Rendus, 1891, 112, p. 1065) by the reduction of a mixture of trimethyl acetic acid and trimethylacetyl chloride with sodium amalgam. It is a solid that melts at 48 to 50 oC and boils at 112.3 oC.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f923898ed70>


  Mrv1652305261923512D          

  6  5  0  0  0  0            999 V2000
    1.7867   -0.2056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3576    0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714   -0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867    0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f923898ed70>

HMDB0013036
     RDKit          3D
1-Pentanol
 18 17  0  0  0  0  0  0  0  0999 V2000
    2.5050   -0.5839    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0458   -0.4768   -0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3944    0.7136    0.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0600    0.8238    0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8486   -0.3993    0.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1959   -0.2674    0.1199 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6921   -1.2498    0.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1393   -0.9067   -0.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8821    0.4298    0.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8493   -0.4262   -1.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5490   -1.3886    0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5660    0.6967    1.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8965    1.6154   -0.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4707    1.6734    0.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1601    0.9992   -1.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4840   -1.3095   -0.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7900   -0.6020    1.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5103    0.6583    0.2524 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
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  3 12  1  0
  3 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:0x00007f923898ed70>


  Mrv1652305261923512D          

  6  5  0  0  0  0            999 V2000
    1.7867   -0.2056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3576    0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714   -0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867    0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000266

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3

> <INCHI_KEY>
AMQJEAYHLZJPGS-UHFFFAOYSA-N

> <FORMULA>
C5H12O

> <MOLECULAR_WEIGHT>
88.1482

> <EXACT_MASS>
88.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
11.22710254232554

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentan-1-ol

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
1.249890611

> <ALOGPS_LOGS>
-0.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.84394872498873

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9922568276899284

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
26.7359

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.72e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amyl alcohol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007f923898ed70>

HMDB0013036
     RDKit          3D
1-Pentanol
 18 17  0  0  0  0  0  0  0  0999 V2000
    2.5050   -0.5839    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0458   -0.4768   -0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3944    0.7136    0.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0600    0.8238    0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8486   -0.3993    0.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1959   -0.2674    0.1199 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6921   -1.2498    0.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1393   -0.9067   -0.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8821    0.4298    0.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8493   -0.4262   -1.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5490   -1.3886    0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5660    0.6967    1.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8965    1.6154   -0.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4707    1.6734    0.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1601    0.9992   -1.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4840   -1.3095   -0.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7900   -0.6020    1.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5103    0.6583    0.2524 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
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  3 12  1  0
  3 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:0x00007f923898ed70>

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  O   UNK     0       3.335  -0.384   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.000   0.386   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.668  -0.384   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.668   0.384   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.000  -0.386   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.335   0.384   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for #<Metabolite:0x00007f923898ed70>

COMPND    HMDB0013036
HETATM    1  C1  UNL     1       2.505  -0.584   0.020  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.046  -0.477  -0.321  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.394   0.714   0.375  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.060   0.824   0.038  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.849  -0.399   0.446  1.00  0.00           C  
HETATM    6  O1  UNL     1      -3.196  -0.267   0.120  1.00  0.00           O  
HETATM    7  H1  UNL     1       2.692  -1.250   0.891  1.00  0.00           H  
HETATM    8  H2  UNL     1       3.139  -0.907  -0.819  1.00  0.00           H  
HETATM    9  H3  UNL     1       2.882   0.430   0.335  1.00  0.00           H  
HETATM   10  H4  UNL     1       0.849  -0.426  -1.407  1.00  0.00           H  
HETATM   11  H5  UNL     1       0.549  -1.389   0.102  1.00  0.00           H  
HETATM   12  H6  UNL     1       0.566   0.697   1.459  1.00  0.00           H  
HETATM   13  H7  UNL     1       0.896   1.615  -0.056  1.00  0.00           H  
HETATM   14  H8  UNL     1      -1.471   1.673   0.625  1.00  0.00           H  
HETATM   15  H9  UNL     1      -1.160   0.999  -1.035  1.00  0.00           H  
HETATM   16  H10 UNL     1      -1.484  -1.309  -0.101  1.00  0.00           H  
HETATM   17  H11 UNL     1      -1.790  -0.602   1.525  1.00  0.00           H  
HETATM   18  H12 UNL     1      -3.510   0.658   0.252  1.00  0.00           H  
CONECT    1    2    7    8    9
CONECT    2    3   10   11
CONECT    3    4   12   13
CONECT    4    5   14   15
CONECT    5    6   16   17
CONECT    6   18
END
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SMILES for #<Metabolite:0x00007f923898ed70>

CCCCCO
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INCHI for #<Metabolite:0x00007f923898ed70>

InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3
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Synonyms
ValueSource
1-PentolChEBI
1-Pentyl alcoholChEBI
Alcool amyliqueChEBI
Amyl alcohol, normalChEBI
AmylalkoholChEBI
AmylolChEBI
ButylcarbinolChEBI
N-Amyl alcoholChEBI
N-AmylalkoholChEBI
N-ButylcarbinolChEBI
N-C5H11OHChEBI
N-Pentan-1-olChEBI
N-Pentyl alcoholChEBI
Pentanol-1ChEBI
Pentyl alcoholChEBI
PentylalkoholChEBI
Primary amyl alcoholChEBI
N-PentanolMeSH
N-Pentanol, 1-(13)C-labeled CPDMeSH
N-Pentanol, aluminum saltMeSH
N-Pentanol, barium saltMeSH
N-Pentanol, calcium saltMeSH
N-Pentanol, magnesium saltMeSH
N-Pentanol, potassium saltMeSH
N-Pentanol, sodium saltMeSH
N-Pentanol, titanium (4+) saltMeSH
Amyl alcoholHMDB
Amyl alcohol (natural)HMDB
Amyl alcohol normalHMDB
Butyl carbinolHMDB
C5 AlcoholHMDB
N-Pentyl-alcoholHMDB
Pentan-1-olHMDB
PentanolHMDB
PentanolsHMDB
PentasolHMDB
Pentyl-alcoholHMDB
Petan-1-olHMDB
Primary-N-amyl alcoholHMDB
1-PentanolChEBI
Molecular FormulaC5H12O
Average Mass88.1482
Monoisotopic Mass88.088815006
IUPAC Namepentan-1-ol
Traditional Nameamyl alcohol
CAS Registry Number71-41-0
SMILES
CCCCCO
InChI Identifier
InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3
InChI KeyAMQJEAYHLZJPGS-UHFFFAOYSA-N