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Showing metabocard for (±)-2-Octanol (HMDB0034261)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:03:54 UTC
Update Date2023-02-21 17:24:07 UTC
HMDB IDHMDB0034261
Secondary Accession Numbers
  • HMDB34261
Metabolite Identification
Common Name(±)-2-Octanol
Description(±)-2-Octanol, also known as 2-octanol or 2-hydroxyoctane, 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. (±)-2-Octanol is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Thus, (±)-2-octanol is considered to be a fatty alcohol lipid molecule
Structure
Data?1677000247
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034261 ((±)-2-Octanol)

  Mrv1652305261923492D          

  9  8  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    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
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0034261 ((±)-2-Octanol)

HMDB0034261
     RDKit          3D
(±)-2-Octanol
 27 26  0  0  0  0  0  0  0  0999 V2000
   -3.6448    0.4551   -0.6930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2561   -0.3504    0.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8446   -0.8525    0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8707    0.2977    0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4936   -0.3276   -0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5723    0.7055   -0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9256    0.1132   -0.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3833   -0.7312    0.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8376    1.1910   -0.5063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4704   -0.0997   -1.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0727    1.4033   -0.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7418    0.6571   -0.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9099   -1.2060    0.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2224    0.3602    1.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7378   -1.4952   -0.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4910   -1.4247    1.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8823    0.9955    1.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1297    0.8044   -0.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4121   -1.0331   -0.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7757   -0.9266    0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3239    1.2937   -1.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5268    1.4148    0.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0057   -0.4329   -1.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1524   -0.2168    1.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0058   -1.7602    0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4936   -0.7918    0.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    1.9573   -0.8872 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
  7  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
  8 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
M  END
Download

3D SDF for HMDB0034261 ((±)-2-Octanol)

  Mrv1652305261923492D          

  9  8  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    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
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034261

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCC(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C8H18O/c1-3-4-5-6-7-8(2)9/h8-9H,3-7H2,1-2H3

> <INCHI_KEY>
SJWFXCIHNDVPSH-UHFFFAOYSA-N

> <FORMULA>
C8H18O

> <MOLECULAR_WEIGHT>
130.2279

> <EXACT_MASS>
130.135765198

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
17.231211669689177

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
octan-2-ol

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
2.5556029656666666

> <ALOGPS_LOGS>
-2.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.683061087996766

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6252290801102145

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
40.3567

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-octanol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0034261 ((±)-2-Octanol)

HMDB0034261
     RDKit          3D
(±)-2-Octanol
 27 26  0  0  0  0  0  0  0  0999 V2000
   -3.6448    0.4551   -0.6930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2561   -0.3504    0.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8446   -0.8525    0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8707    0.2977    0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4936   -0.3276   -0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5723    0.7055   -0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9256    0.1132   -0.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3833   -0.7312    0.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8376    1.1910   -0.5063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4704   -0.0997   -1.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0727    1.4033   -0.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7418    0.6571   -0.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9099   -1.2060    0.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2224    0.3602    1.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7378   -1.4952   -0.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4910   -1.4247    1.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8823    0.9955    1.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1297    0.8044   -0.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4121   -1.0331   -0.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7757   -0.9266    0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3239    1.2937   -1.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5268    1.4148    0.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0057   -0.4329   -1.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1524   -0.2168    1.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0058   -1.7602    0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4936   -0.7918    0.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    1.9573   -0.8872 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
  7  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
  8 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
M  END
Download

PDB for HMDB0034261 ((±)-2-Octanol)

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       1.953   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       9.955   1.127   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    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0034261 ((±)-2-Octanol)

COMPND    HMDB0034261
HETATM    1  C1  UNL     1      -3.645   0.455  -0.693  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.256  -0.350   0.529  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.845  -0.853   0.326  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.871   0.298   0.151  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.494  -0.328  -0.042  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.572   0.706  -0.231  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.926   0.113  -0.423  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.383  -0.731   0.735  1.00  0.00           C  
HETATM    9  O1  UNL     1       3.838   1.191  -0.506  1.00  0.00           O  
HETATM   10  H1  UNL     1      -3.470  -0.100  -1.638  1.00  0.00           H  
HETATM   11  H2  UNL     1      -3.073   1.403  -0.641  1.00  0.00           H  
HETATM   12  H3  UNL     1      -4.742   0.657  -0.639  1.00  0.00           H  
HETATM   13  H4  UNL     1      -3.910  -1.206   0.697  1.00  0.00           H  
HETATM   14  H5  UNL     1      -3.222   0.360   1.381  1.00  0.00           H  
HETATM   15  H6  UNL     1      -1.738  -1.495  -0.565  1.00  0.00           H  
HETATM   16  H7  UNL     1      -1.491  -1.425   1.215  1.00  0.00           H  
HETATM   17  H8  UNL     1      -0.882   0.996   1.012  1.00  0.00           H  
HETATM   18  H9  UNL     1      -1.130   0.804  -0.812  1.00  0.00           H  
HETATM   19  H10 UNL     1       0.412  -1.033  -0.874  1.00  0.00           H  
HETATM   20  H11 UNL     1       0.776  -0.927   0.861  1.00  0.00           H  
HETATM   21  H12 UNL     1       1.324   1.294  -1.138  1.00  0.00           H  
HETATM   22  H13 UNL     1       1.527   1.415   0.621  1.00  0.00           H  
HETATM   23  H14 UNL     1       3.006  -0.433  -1.362  1.00  0.00           H  
HETATM   24  H15 UNL     1       3.152  -0.217   1.687  1.00  0.00           H  
HETATM   25  H16 UNL     1       3.006  -1.760   0.702  1.00  0.00           H  
HETATM   26  H17 UNL     1       4.494  -0.792   0.671  1.00  0.00           H  
HETATM   27  H18 UNL     1       3.366   1.957  -0.887  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    9   23
CONECT    8   24   25   26
CONECT    9   27
END
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SMILES for HMDB0034261 ((±)-2-Octanol)

CCCCCCC(C)O
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INCHI for HMDB0034261 ((±)-2-Octanol)

InChI=1S/C8H18O/c1-3-4-5-6-7-8(2)9/h8-9H,3-7H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
Chemical FormulaC8H18O
Average Molecular Weight130.2279
Monoisotopic Molecular Weight130.135765198
IUPAC Nameoctan-2-ol
Traditional Name2-octanol
CAS Registry Number4128-31-8
SMILES
CCCCCCC(C)O
InChI Identifier
InChI=1S/C8H18O/c1-3-4-5-6-7-8(2)9/h8-9H,3-7H2,1-2H3
InChI KeySJWFXCIHNDVPSH-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
  • Secondary alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • 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-38.6 °CNot Available
Boiling Point179.00 to 181.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1.2 mg/mL at 25 °CNot Available
LogP2.900The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB003342
KNApSAcK IDNot Available
Chemspider ID18920
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link2-Octanol
METLIN IDNot Available
PubChem Compound20083
PDB IDNot Available
ChEBI ID37869
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1024631
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.