Showing metabocard for 1-Hexanol (MMDBc0033494)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:50:58 UTC
Update Date2022-08-31 22:36:25 UTC
Metabolite IDMMDBc0033494
Metabolite Identification
Common Name1-Hexanol
Description1-Hexanol is an organic alcohol with a six carbon chain and a condensed structural formula of CH3(CH2)5OH. This colorless liquid is slightly soluble in water, but miscible with ether and ethanol. Two additional straight chain isomers of 1-hexanol exist, 2-hexanol and 3-hexanol, both of which differ by the location of the hydroxyl group. Many isomeric alcohols have the formula C6H13OH. 1-hexanol is believed to be a component of the odour of freshly mown grass. It is used in the perfume industry.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fe2d4505fc8>


  Mrv1652303202019022D          

  7  6  0  0  0  0            999 V2000
   -2.1434   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.2062    0.0000 O   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
  6  7  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fe2d4505fc8>

HMDB0012971
     RDKit          3D
1-Hexanol
 21 20  0  0  0  0  0  0  0  0999 V2000
   -3.0635   -0.5826   -0.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5625   -0.7255   -0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0124    0.6813   -0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4748    0.6936    0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2349   -0.0160   -1.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7243    0.0554   -0.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0103   -0.5563    0.5255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3781    0.2968    0.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2395   -0.3580   -1.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6214   -1.4711   -0.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4056   -1.1629    0.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0845   -1.3145   -0.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4550    1.2236    0.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3026    1.2030   -1.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8821    1.7235    0.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6899    0.2174    1.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0884    0.5750   -1.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9002   -1.0369   -1.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9655    1.1385   -0.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3279   -0.3539   -1.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8267   -0.2302    0.9407 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
  6  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
  3 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
M  END
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3D SDF for #<Metabolite:0x00007fe2d4505fc8>


  Mrv1652303202019022D          

  7  6  0  0  0  0            999 V2000
   -2.1434   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.2062    0.0000 O   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
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033494

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3

> <INCHI_KEY>
ZSIAUFGUXNUGDI-UHFFFAOYSA-N

> <FORMULA>
C6H14O

> <MOLECULAR_WEIGHT>
102.1748

> <EXACT_MASS>
102.10446507

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
13.270253988639562

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexan-1-ol

> <ALOGPS_LOGP>
2.03

> <JCHEM_LOGP>
1.6944592760000001

> <ALOGPS_LOGS>
-1.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.843942866485467

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9922593901992567

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
31.336899999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexanol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007fe2d4505fc8>

HMDB0012971
     RDKit          3D
1-Hexanol
 21 20  0  0  0  0  0  0  0  0999 V2000
   -3.0635   -0.5826   -0.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5625   -0.7255   -0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0124    0.6813   -0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4748    0.6936    0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2349   -0.0160   -1.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7243    0.0554   -0.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0103   -0.5563    0.5255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3781    0.2968    0.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2395   -0.3580   -1.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6214   -1.4711   -0.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4056   -1.1629    0.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0845   -1.3145   -0.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4550    1.2236    0.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3026    1.2030   -1.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8821    1.7235    0.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6899    0.2174    1.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0884    0.5750   -1.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9002   -1.0369   -1.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9655    1.1385   -0.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3279   -0.3539   -1.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8267   -0.2302    0.9407 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
  6  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
  3 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
M  END
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PDB for #<Metabolite:0x00007fe2d4505fc8>

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0      -4.001  -0.385   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   0.385   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -0.385   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.385   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.385   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.001  -0.385   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    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 #<Metabolite:0x00007fe2d4505fc8>

COMPND    HMDB0012971
HETATM    1  C1  UNL     1      -3.063  -0.583  -0.392  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.562  -0.726  -0.175  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.012   0.681  -0.120  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.475   0.694   0.097  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.235  -0.016  -1.003  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.724   0.055  -0.694  1.00  0.00           C  
HETATM    7  O1  UNL     1       3.010  -0.556   0.525  1.00  0.00           O  
HETATM    8  H1  UNL     1      -3.378   0.297   0.213  1.00  0.00           H  
HETATM    9  H2  UNL     1      -3.240  -0.358  -1.463  1.00  0.00           H  
HETATM   10  H3  UNL     1      -3.621  -1.471  -0.081  1.00  0.00           H  
HETATM   11  H4  UNL     1      -1.406  -1.163   0.838  1.00  0.00           H  
HETATM   12  H5  UNL     1      -1.085  -1.314  -0.954  1.00  0.00           H  
HETATM   13  H6  UNL     1      -1.455   1.224   0.757  1.00  0.00           H  
HETATM   14  H7  UNL     1      -1.303   1.203  -1.060  1.00  0.00           H  
HETATM   15  H8  UNL     1       0.882   1.724   0.178  1.00  0.00           H  
HETATM   16  H9  UNL     1       0.690   0.217   1.089  1.00  0.00           H  
HETATM   17  H10 UNL     1       1.088   0.575  -1.940  1.00  0.00           H  
HETATM   18  H11 UNL     1       0.900  -1.037  -1.196  1.00  0.00           H  
HETATM   19  H12 UNL     1       2.966   1.139  -0.610  1.00  0.00           H  
HETATM   20  H13 UNL     1       3.328  -0.354  -1.521  1.00  0.00           H  
HETATM   21  H14 UNL     1       3.827  -0.230   0.941  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3   11   12
CONECT    3    4   13   14
CONECT    4    5   15   16
CONECT    5    6   17   18
CONECT    6    7   19   20
CONECT    7   21
END
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SMILES for #<Metabolite:0x00007fe2d4505fc8>

CCCCCCO
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INCHI for #<Metabolite:0x00007fe2d4505fc8>

InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3
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Synonyms
ValueSource
1-Hexyl alcoholChEBI
1-HydroxyhexaneChEBI
Caproic alcoholChEBI
HexanolChEBI
N-Hexyl alcoholChEBI
1-Hexanol, aluminum saltMeSH
N-HexanolMeSH
Alcohol C-6HMDB
Alcohol(C6)HMDB
AmylcarbinolHMDB
BHLHMDB
C6 AlcoholHMDB
Caproyl alcoholHMDB
Cyclohexan-1-olHMDB
CyclohexanolHMDB
Epal 6HMDB
Exxal 6HMDB
Fatty alcohol(C6)HMDB
HEXHMDB
HexahydrophenolHMDB
HexalinHMDB
Hexan-1-olHMDB
Hexanol-(1)HMDB
Hexanol-CMPDHMDB
Hexyl alcoholHMDB
Hexyl alcohol (natural)HMDB
Hexyl alcohol, activeHMDB
N-Hexan-1-olHMDB
N-HexenolHMDB
PentylcarbinolHMDB
1-HexanolMeSH
Molecular FormulaC6H14O
Average Mass102.1748
Monoisotopic Mass102.10446507
IUPAC Namehexan-1-ol
Traditional Namehexanol
CAS Registry Number111-27-3
SMILES
CCCCCCO
InChI Identifier
InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3
InChI KeyZSIAUFGUXNUGDI-UHFFFAOYSA-N