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Showing metabocard for Octanol (HMDB0001183)

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enzymes (2) Show 2 proteins
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2023-02-21 17:15:30 UTC
HMDB IDHMDB0001183
Secondary Accession Numbers
  • HMDB01183
Metabolite Identification
Common NameOctanol
Description1-Octanol, also known as octan-1-ol, is the organic compound with the molecular formula CH3(CH2)7OH. It is a fatty alcohol. Many other isomers are also known generically as octanols. Octanol is mainly produced industrially by the oligomerization of ethylene using triethylaluminium followed by oxidation of the alkylaluminium products. This route is known as the Ziegler alcohol synthesis. Octanol also occurs naturally in the form of esters in some essential oils. Octanol and water are immiscible. The distribution of a compound between water and octanol is used to calculate the partition coefficient (logP) of that molecule. Water/octanol partitioning is a good approximation of the partitioning between the cytosol and lipid membranes of living systems. Octanol is a colorless, slightly viscous liquid used as a defoaming or wetting agent. It is also used as a solvent for protective coatings, waxes, and oils, and as a raw material for plasticizers. It is also one of many compounds derived from tobacco and tobacco smoke and shown to increase the permeability of the membranes of human lung fibroblasts (PMID 7466833 ).
Structure
Data?1676999730
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0001183 (Octanol)


  Mrv1652303202019002D          

  9  8  0  0  0  0            999 V2000
    0.0000   -0.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7154    0.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7154    0.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4345   -0.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4345   -0.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1499    0.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1499    0.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8653   -0.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8653   -0.1826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0001183 (Octanol)

HMDB0001183
     RDKit          3D
Octanol
 27 26  0  0  0  0  0  0  0  0999 V2000
   -3.5057   -0.7812   -0.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0877    0.6472   -0.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6110    0.8658   -0.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0810    0.3789    0.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4060    0.6134    1.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2392   -0.0653    0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6926    0.2873    0.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6288   -0.3577   -0.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4853   -1.7465   -0.5403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0749   -1.3549    0.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3437   -1.3226   -1.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6233   -0.7868   -0.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6763    1.2933    0.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3402    1.0018   -1.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0429    0.4213   -1.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4303    1.9604   -0.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5626    0.9251    1.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2513   -0.7273    1.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5496    1.7255    1.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7085    0.2997    2.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1579   -1.1664    0.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9635    0.2564   -0.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8603    1.3842    0.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9702   -0.0392    1.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5155    0.0342   -1.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6591   -0.1299   -0.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7945   -2.1854   -1.3731 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
  7  8  1  0
  8  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
M  END
Download

3D SDF for HMDB0001183 (Octanol)


  Mrv1652303202019002D          

  9  8  0  0  0  0            999 V2000
    0.0000   -0.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7154    0.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7154    0.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4345   -0.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4345   -0.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1499    0.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1499    0.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8653   -0.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8653   -0.1826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001183

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3

> <INCHI_KEY>
KBPLFHHGFOOTCA-UHFFFAOYSA-N

> <FORMULA>
C8H18O

> <MOLECULAR_WEIGHT>
130.2279

> <EXACT_MASS>
130.135765198

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
17.421263215803002

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
octan-1-ol

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
2.5835966059999995

> <ALOGPS_LOGS>
-2.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.843942821992357

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9922594096605422

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
40.5389

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
octanol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0001183 (Octanol)

HMDB0001183
     RDKit          3D
Octanol
 27 26  0  0  0  0  0  0  0  0999 V2000
   -3.5057   -0.7812   -0.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0877    0.6472   -0.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6110    0.8658   -0.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0810    0.3789    0.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4060    0.6134    1.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2392   -0.0653    0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6926    0.2873    0.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6288   -0.3577   -0.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4853   -1.7465   -0.5403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0749   -1.3549    0.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3437   -1.3226   -1.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6233   -0.7868   -0.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6763    1.2933    0.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3402    1.0018   -1.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0429    0.4213   -1.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4303    1.9604   -0.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5626    0.9251    1.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2513   -0.7273    1.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5496    1.7255    1.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7085    0.2997    2.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1579   -1.1664    0.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9635    0.2564   -0.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8603    1.3842    0.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9702   -0.0392    1.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5155    0.0342   -1.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6591   -0.1299   -0.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7945   -2.1854   -1.3731 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
  7  8  1  0
  8  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
M  END
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PDB for HMDB0001183 (Octanol)

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       0.000  -0.341   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.335   0.426   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.335   0.426   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.678  -0.341   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.678  -0.341   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.013   0.426   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.013   0.426   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.349  -0.341   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.349  -0.341   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6                                                            
CONECT    9    7                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0001183 (Octanol)

COMPND    HMDB0001183
HETATM    1  C1  UNL     1      -3.506  -0.781  -0.408  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.088   0.647  -0.490  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.611   0.866  -0.331  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.081   0.379   0.993  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.406   0.613   1.127  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.239  -0.065   0.097  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.693   0.287   0.399  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.629  -0.358  -0.597  1.00  0.00           C  
HETATM    9  O1  UNL     1       3.485  -1.746  -0.540  1.00  0.00           O  
HETATM   10  H1  UNL     1      -3.075  -1.355   0.410  1.00  0.00           H  
HETATM   11  H2  UNL     1      -3.344  -1.323  -1.359  1.00  0.00           H  
HETATM   12  H3  UNL     1      -4.623  -0.787  -0.243  1.00  0.00           H  
HETATM   13  H4  UNL     1      -3.676   1.293   0.182  1.00  0.00           H  
HETATM   14  H5  UNL     1      -3.340   1.002  -1.532  1.00  0.00           H  
HETATM   15  H6  UNL     1      -1.043   0.421  -1.171  1.00  0.00           H  
HETATM   16  H7  UNL     1      -1.430   1.960  -0.364  1.00  0.00           H  
HETATM   17  H8  UNL     1      -1.563   0.925   1.830  1.00  0.00           H  
HETATM   18  H9  UNL     1      -1.251  -0.727   1.075  1.00  0.00           H  
HETATM   19  H10 UNL     1       0.550   1.725   1.013  1.00  0.00           H  
HETATM   20  H11 UNL     1       0.709   0.300   2.146  1.00  0.00           H  
HETATM   21  H12 UNL     1       1.158  -1.166   0.157  1.00  0.00           H  
HETATM   22  H13 UNL     1       0.963   0.256  -0.906  1.00  0.00           H  
HETATM   23  H14 UNL     1       2.860   1.384   0.345  1.00  0.00           H  
HETATM   24  H15 UNL     1       2.970  -0.039   1.409  1.00  0.00           H  
HETATM   25  H16 UNL     1       3.516   0.034  -1.608  1.00  0.00           H  
HETATM   26  H17 UNL     1       4.659  -0.130  -0.260  1.00  0.00           H  
HETATM   27  H18 UNL     1       3.795  -2.185  -1.373  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3   13   14
CONECT    3    4   15   16
CONECT    4    5   17   18
CONECT    5    6   19   20
CONECT    6    7   21   22
CONECT    7    8   23   24
CONECT    8    9   25   26
CONECT    9   27
END
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SMILES for HMDB0001183 (Octanol)

CCCCCCCCO
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INCHI for HMDB0001183 (Octanol)

InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-HydroxyoctaneChEBI
1-OctanolChEBI
1-OktanolChEBI
Capryl alcoholChEBI
Caprylic alcoholChEBI
N-Heptyl carbinolChEBI
N-Octan-1-olChEBI
Primary octyl alcoholChEBI
2-Capryl alcoholHMDB
2-OctanolHMDB
2-Octanol ~99%HMDB
Alcohol C-8HMDB
Alfol 8HMDB
DL-2-OctanolHMDB
Dytol m-83HMDB
Emery 3322HMDB
Emery 3324HMDB
Epal 8HMDB
Heptyl carbinolHMDB
Hexyl methyl carbinolHMDB
Lorol 20HMDB
Lorol C8HMDB
N-OctanolHMDB, MeSH
N-Octyl alcoholHMDB, MeSH
N-Octyl-alcoholHMDB
Octan-1-olHMDB
Octan-2-olHMDB
Octan-2-ol 98+ %HMDB
OctilinHMDB
Octyl alcoholHMDB
Octyl alcohol normal-primaryHMDB
Octyl-alcoholHMDB
Prim-N-octyl alcoholHMDB
Sipol L8HMDB
1 OctanolMeSH, HMDB
N OctanolMeSH, HMDB
Alcohol, N-octylMeSH, HMDB
N Octyl alcoholMeSH, HMDB
Chemical FormulaC8H18O
Average Molecular Weight130.2279
Monoisotopic Molecular Weight130.135765198
IUPAC Nameoctan-1-ol
Traditional Nameoctanol
CAS Registry Number111-87-5
SMILES
CCCCCCCCO
InChI Identifier
InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3
InChI KeyKBPLFHHGFOOTCA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohols
Direct ParentFatty alcohols
Alternative Parents
Substituents
  • Fatty alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-15.5 °CNot Available
Boiling Point194.00 to 196.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.54 mg/mLNot Available
LogP3.00HANSCH,C ET AL. (1995)
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.53 g/LALOGPS
logP3.21ALOGPS
logP2.58ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)16.84ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity40.54 m³·mol⁻¹ChemAxon
Polarizability17.42 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+130.35831661259
DarkChem[M-H]-127.78531661259
AllCCS[M+H]+132.58132859911
AllCCS[M-H]-135.32132859911
DeepCCS[M+H]+137.95730932474
DeepCCS[M-H]-135.49730932474
DeepCCS[M-2H]-171.59130932474
DeepCCS[M+Na]+146.55130932474
AllCCS[M+H]+132.632859911
AllCCS[M+H-H2O]+128.432859911
AllCCS[M+NH4]+136.432859911
AllCCS[M+Na]+137.632859911
AllCCS[M-H]-135.332859911
AllCCS[M+Na-2H]-138.032859911
AllCCS[M+HCOO]-141.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
OctanolCCCCCCCCO1530.3Standard polar33892256
OctanolCCCCCCCCO1068.6Standard non polar33892256
OctanolCCCCCCCCO1075.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Octanol,1TMS,isomer #1CCCCCCCCO[Si](C)(C)C1180.4Semi standard non polar33892256
Octanol,1TBDMS,isomer #1CCCCCCCCO[Si](C)(C)C(C)(C)C1384.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Octanol GC-MS (1 TMS)splash10-000i-5900000000-59b9ec306348e1865f092014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Octanol EI-B (Non-derivatized)splash10-0a4l-9000000000-526bd5ff8987359418652017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Octanol EI-B (Non-derivatized)splash10-0a4l-9000000000-ed86628388cb3c5525672017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Octanol EI-B (Non-derivatized)splash10-0a5c-9000000000-c3c8bc3975b42de9ece62017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Octanol CI-B (Non-derivatized)splash10-00di-9100000000-6cd9a9930b3570fde1132017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Octanol EI-B (Non-derivatized)splash10-052f-9000000000-d1965ae83320e5d704c62017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Octanol EI-B (Non-derivatized)splash10-0a4l-9000000000-202f21207fb4ff7503db2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Octanol GC-MS (Non-derivatized)splash10-000i-5900000000-59b9ec306348e1865f092017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Octanol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0adl-9100000000-a930b6a3804a9883c10f2016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Octanol GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9300000000-c58c4bbfb3414d4a8b302017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Octanol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0a4l-9000000000-488fab659a66bd1eec352015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Octanol EI-B (HITACHI RMU-6M) , Positive-QTOFsplash10-0a4l-9000000000-6c24a195ead52015ab152012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Octanol EI-B (HITACHI RMU-7M) , Positive-QTOFsplash10-0a4l-9000000000-ed86628388cb3c5525672012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Octanol EI-B (HITACHI M-80) , Positive-QTOFsplash10-0a5c-9000000000-9f096bbb3c502edd6f292012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Octanol CI-B (HITACHI M-80) , Positive-QTOFsplash10-00di-9100000000-27b72e14fa035483f4ca2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Octanol EI-B (HITACHI M-80B) , Positive-QTOFsplash10-052f-9000000000-06bff4e0fa2b050c87a12012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Octanol EI-B (SHIMADZU QP-1000) , Positive-QTOFsplash10-0a4l-9000000000-202f21207fb4ff7503db2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Octanol 35V, Positive-QTOFsplash10-0229-9100000000-ac105c7dff275f3416fb2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octanol 10V, Positive-QTOFsplash10-03e9-1900000000-24bea4a886c175a4355e2016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octanol 20V, Positive-QTOFsplash10-03di-4900000000-e8fd8c818d3998e31c152016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octanol 40V, Positive-QTOFsplash10-052f-9000000000-337bc59106cf15871c392016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octanol 10V, Negative-QTOFsplash10-004i-1900000000-2bbe09d1183f75a99bfa2016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octanol 20V, Negative-QTOFsplash10-004i-4900000000-f76124d46e991899a0f72016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octanol 40V, Negative-QTOFsplash10-01r5-9200000000-45e96ca8f6fcb45305f42016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octanol 10V, Positive-QTOFsplash10-0btc-9100000000-b89aebf429b1da80e4b92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octanol 20V, Positive-QTOFsplash10-052f-9000000000-132eb2286d5aef7930512021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octanol 40V, Positive-QTOFsplash10-0006-9000000000-6ab78da72da9f9a3edbf2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octanol 10V, Negative-QTOFsplash10-004i-0900000000-aaa4ad827ef171a5b04a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octanol 20V, Negative-QTOFsplash10-004i-1900000000-55c123bd3a973826b51b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octanol 40V, Negative-QTOFsplash10-052f-9000000000-4a26cf419368821c5f092021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Experimental 1D NMR1H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)2012-12-04Wishart LabView Spectrum
Experimental 2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, CD3OD, experimental)2012-12-05Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane (predicted from logP)
Biospecimen Locations
  • Feces
  • Urine
Tissue Locations
  • Adipose Tissue
  • Brain
  • Epidermis
  • Fibroblasts
  • Intestine
  • Placenta
  • Skeletal Muscle
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected and Quantified5.119 nmol/g wet fecesAdult (>18 years old)Not Specified
Normal		 details
FecesDetected and Quantified10.238 nmol/g wet fecesAdult (>18 years old)Not Specified
Normal		 details
FecesDetected and Quantified15.358 nmol/g wet fecesAdult (>18 years old)Not Specified
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
FecesDetected and Quantified0-5400.788 nmol/g wet fecesChildren (1-13 years old)Not Specified
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothImmunoglobulin A nephropathy (IgAN) non progressor details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothImmunoglobulin A nephropathy (IgAN) progressor details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Campylobacter jejuni infection		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Clostridium difficile infection		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Ulcerative Colitis		 details
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothAutism details
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothPervasive Developmental Disorder Not Otherwise Specified details
FecesDetected and Quantified0-243803.363 nmol/g wet fecesChildren (1-13 years old)Not Specified
Treated celiac disease		 details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothBreast cancer details
Associated Disorders and Diseases
Disease References
Ulcerative colitis
  1. Garner CE, Smith S, de Lacy Costello B, White P, Spencer R, Probert CS, Ratcliffe NM: Volatile organic compounds from feces and their potential for diagnosis of gastrointestinal disease. FASEB J. 2007 Jun;21(8):1675-88. Epub 2007 Feb 21. [PubMed:17314143 ]
Celiac disease
  1. Di Cagno R, De Angelis M, De Pasquale I, Ndagijimana M, Vernocchi P, Ricciuti P, Gagliardi F, Laghi L, Crecchio C, Guerzoni ME, Gobbetti M, Francavilla R: Duodenal and faecal microbiota of celiac children: molecular, phenotype and metabolome characterization. BMC Microbiol. 2011 Oct 4;11:219. doi: 10.1186/1471-2180-11-219. [PubMed:21970810 ]
Autism
  1. De Angelis M, Piccolo M, Vannini L, Siragusa S, De Giacomo A, Serrazzanetti DI, Cristofori F, Guerzoni ME, Gobbetti M, Francavilla R: Fecal microbiota and metabolome of children with autism and pervasive developmental disorder not otherwise specified. PLoS One. 2013 Oct 9;8(10):e76993. doi: 10.1371/journal.pone.0076993. eCollection 2013. [PubMed:24130822 ]
Pervasive developmental disorder not otherwise specified
  1. De Angelis M, Piccolo M, Vannini L, Siragusa S, De Giacomo A, Serrazzanetti DI, Cristofori F, Guerzoni ME, Gobbetti M, Francavilla R: Fecal microbiota and metabolome of children with autism and pervasive developmental disorder not otherwise specified. PLoS One. 2013 Oct 9;8(10):e76993. doi: 10.1371/journal.pone.0076993. eCollection 2013. [PubMed:24130822 ]
Perillyl alcohol administration for cancer treatment
  1. Silva CL, Passos M, Camara JS: Solid phase microextraction, mass spectrometry and metabolomic approaches for detection of potential urinary cancer biomarkers--a powerful strategy for breast cancer diagnosis. Talanta. 2012 Jan 30;89:360-8. doi: 10.1016/j.talanta.2011.12.041. Epub 2011 Dec 22. [PubMed:22284503 ]
Associated OMIM IDs
DrugBank IDDB12452
Phenol Explorer Compound IDNot Available
FooDB IDFDB012583
KNApSAcK IDC00001264
Chemspider ID932
KEGG Compound IDC00756
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkOctanol
METLIN ID6063
PubChem Compound957
PDB IDNot Available
ChEBI ID16188
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1021071
References
Synthesis ReferenceHagiwara, Nobue; Takahashi, Shigetoshi; Shibano, Toshishige. n-Octanol. Jpn. Tokkyo Koho (1977), 3 pp.
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Fujioka H, Murase K, Inoue T, Ishimaru Y, Akamune A, Yamamoto Y, Ikezoe J: A method for estimating the integral of the input function for the quantification of cerebral blood flow with 123I-IMP using one-point arterial blood sampling. Nucl Med Commun. 1998 Jun;19(6):561-6. [PubMed:10234660 ]
  2. Tuntland T, Odinecs A, Pereira CM, Nosbisch C, Unadkat JD: In vitro models to predict the in vivo mechanism, rate, and extent of placental transfer of dideoxynucleoside drugs against human immunodeficiency virus. Am J Obstet Gynecol. 1999 Jan;180(1 Pt 1):198-206. [PubMed:9914604 ]
  3. Okazawa H, Yonekura Y, Fujibayashi Y, Nishizawa S, Magata Y, Ishizu K, Tanaka F, Tsuchida T, Tamaki N, Konishi J: Clinical application and quantitative evaluation of generator-produced copper-62-PTSM as a brain perfusion tracer for PET. J Nucl Med. 1994 Dec;35(12):1910-5. [PubMed:7989968 ]
  4. Anderson BD, Raykar PV: Solute structure-permeability relationships in human stratum corneum. J Invest Dermatol. 1989 Aug;93(2):280-6. [PubMed:2754277 ]
  5. Bunge AL, Cleek RL: A new method for estimating dermal absorption from chemical exposure: 2. Effect of molecular weight and octanol-water partitioning. Pharm Res. 1995 Jan;12(1):88-95. [PubMed:7724493 ]
  6. Potts RO, Guy RH: Predicting skin permeability. Pharm Res. 1992 May;9(5):663-9. [PubMed:1608900 ]
  7. Poulin P, Schoenlein K, Theil FP: Prediction of adipose tissue: plasma partition coefficients for structurally unrelated drugs. J Pharm Sci. 2001 Apr;90(4):436-47. [PubMed:11170034 ]
  8. Southwell D, Barry BW: Penetration enhancers for human skin: mode of action of 2-pyrrolidone and dimethylformamide on partition and diffusion of model compounds water, n-alcohols, and caffeine. J Invest Dermatol. 1983 Jun;80(6):507-14. [PubMed:6854051 ]
  9. Barry BW, Bennett SL: Effect of penetration enhancers on the permeation of mannitol, hydrocortisone and progesterone through human skin. J Pharm Pharmacol. 1987 Jul;39(7):535-46. [PubMed:2886623 ]
  10. Fujioka H, Murase K, Inoue T, Ishimaru Y, Ebara H, Akamune A, Yamamoto Y, Mochizuki T, Ikezoe J: [Estimation of integral of input function for quantification of cerebral blood flow with N-isopropyl-p-[123I]iodoamphetamine using one-point venous blood sampling]. Kaku Igaku. 1999 Oct;36(8):801-7. [PubMed:10586540 ]
  11. Ross1 JS, Shah JC: Reduction in skin permeation of N,N-diethyl-m-toluamide (DEET) by altering the skin/vehicle partition coefficient. J Control Release. 2000 Jul 3;67(2-3):211-21. [PubMed:10825555 ]
  12. Hadgraft J, Goosen C, du Plessis J, Flynn G: Predicting the dermal absorption of thalidomide and its derivatives. Skin Pharmacol Appl Skin Physiol. 2003 Mar-Apr;16(2):123-9. [PubMed:12637788 ]
  13. Al-Madhoun AS, Johnsamuel J, Barth RF, Tjarks W, Eriksson S: Evaluation of human thymidine kinase 1 substrates as new candidates for boron neutron capture therapy. Cancer Res. 2004 Sep 1;64(17):6280-6. [PubMed:15342416 ]
  14. Shun-xing L, Nan-sheng D, Feng-ying Z: Effect of digestive site acidity and compatibility on the species, lipopily and bioavailability of iron, manganese and zinc in Prunus persica Batsch and Carthamus tinctorus. Bioorg Med Chem Lett. 2004 Jan 19;14(2):505-10. [PubMed:14698191 ]
  15. Geyer H, Scheunert I, Korte F: Bioconcentration potential of organic environmental chemicals in humans. Regul Toxicol Pharmacol. 1986 Dec;6(4):313-47. [PubMed:3101145 ]
  16. Lange Y, Ye J, Steck TL: Activation of membrane cholesterol by displacement from phospholipids. J Biol Chem. 2005 Oct 28;280(43):36126-31. Epub 2005 Aug 29. [PubMed:16129675 ]
  17. Mantione KJ, Goumon Y, Esch T, Stefano GB: Morphine 6beta glucuronide: fortuitous morphine metabolite or preferred peripheral regulatory opiate? Med Sci Monit. 2005 May;11(5):MS43-46. Epub 2005 Apr 28. [PubMed:15874899 ]
  18. Stafford RG, Mehta M, Kemppainen BW: Comparison of the partition coefficient and skin penetration of a marine algal toxin (lyngbyatoxin A). Food Chem Toxicol. 1992 Sep;30(9):795-801. [PubMed:1427518 ]
  19. Makino K, Masuda Y, Gotoh S: [Measurement of regional cerebral blood flow using one-point arterial blood sampling and microsphere model with 123I-IMP: correction of one-point arterial sampling count by whole brain count ratio]. Kaku Igaku. 1998 Jul;35(6):405-12. [PubMed:9753919 ]
  20. Zuo Y, Yeh JZ, Narahashi T: Octanol modulation of neuronal nicotinic acetylcholine receptor single channels. Alcohol Clin Exp Res. 2004 Nov;28(11):1648-56. [PubMed:15547451 ]
  21. Thelestam M, Curvall M, Enzell CR: Effect of tobacco smoke compounds on the plasma membrane of cultured human lung fibroblasts. Toxicology. 1980;15(3):203-17. [PubMed:7466833 ]

Enzymes

Enzyme Details
1. Cytochrome P450 4A11
General function:
Involved in monooxygenase activity
Specific function:
Catalyzes the omega- and (omega-1)-hydroxylation of various fatty acids such as laurate, myristate and palmitate. Has little activity toward prostaglandins A1 and E1. Oxidizes arachidonic acid to 20-hydroxyeicosatetraenoic acid (20-HETE).
Gene Name:
CYP4A11
Uniprot ID:
Q02928
Molecular weight:
59347.31
Reactions
Octane + reduced rubredoxin + Oxygen → Octanol + oxidized rubredoxin + Waterdetails
Enzyme Details
2. Cytochrome P450 4A22
General function:
Involved in monooxygenase activity
Specific function:
Catalyzes the omega- and (omega-1)-hydroxylation of various fatty acids such as laurate and palmitate. Shows no activity towards arachidonic acid and prostaglandin A1. Lacks functional activity in the kidney and does not contribute to renal 20-hydroxyeicosatetraenoic acid (20-HETE) biosynthesis.
Gene Name:
CYP4A22
Uniprot ID:
Q5TCH4
Molecular weight:
59245.28
Reactions
Octane + reduced rubredoxin + Oxygen → Octanol + oxidized rubredoxin + Waterdetails