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Showing metabocard for 1-Hexanol (HMDB0012971)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2009-07-25 00:10:50 UTC
Update Date2023-02-21 17:17:52 UTC
HMDB IDHMDB0012971
Secondary Accession Numbers
  • HMDB12971
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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0012971 (1-Hexanol)

  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 HMDB0012971 (1-Hexanol)

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 HMDB0012971 (1-Hexanol)

  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>
HMDB0012971

> <DATABASE_NAME>
hmdb

> <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

$$$$
Download

3D-SDF for HMDB0012971 (1-Hexanol)

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 HMDB0012971 (1-Hexanol)

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 HMDB0012971 (1-Hexanol)

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 HMDB0012971 (1-Hexanol)

CCCCCCO
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INCHI for HMDB0012971 (1-Hexanol)

InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
Chemical FormulaC6H14O
Average Molecular Weight102.1748
Monoisotopic Molecular Weight102.10446507
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
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-44.6 °CNot Available
Boiling Point156.00 to 157.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility6885 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.03HANSCH,C ET AL. (1995)
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen Locations
  • Feces
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Ulcerative colitis		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Crohn's disease 		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
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 ]
  2. De Preter V, Machiels K, Joossens M, Arijs I, Matthys C, Vermeire S, Rutgeerts P, Verbeke K: Faecal metabolite profiling identifies medium-chain fatty acids as discriminating compounds in IBD. Gut. 2015 Mar;64(3):447-58. doi: 10.1136/gutjnl-2013-306423. Epub 2014 May 8. [PubMed:24811995 ]
Crohn's disease
  1. De Preter V, Machiels K, Joossens M, Arijs I, Matthys C, Vermeire S, Rutgeerts P, Verbeke K: Faecal metabolite profiling identifies medium-chain fatty acids as discriminating compounds in IBD. Gut. 2015 Mar;64(3):447-58. doi: 10.1136/gutjnl-2013-306423. Epub 2014 May 8. [PubMed:24811995 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008072
KNApSAcK IDC00000358
Chemspider ID7812
KEGG Compound IDC00854
BioCyc IDHEXANOL-CMPD
BiGG IDNot Available
Wikipedia Link1-Hexanol
METLIN IDNot Available
PubChem Compound8103
PDB IDHE2
ChEBI ID87393
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1002711
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. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Only showing the first 10 proteins. There are 33 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details
1. Serum paraoxonase/lactonase 3
General function:
Involved in arylesterase activity
Specific function:
Has low activity towards the organophosphate paraxon and aromatic carboxylic acid esters. Rapidly hydrolyzes lactones such as statin prodrugs (e.g. lovastatin). Hydrolyzes aromatic lactones and 5- or 6-member ring lactones with aliphatic substituents but not simple lactones or those with polar substituents.
Gene Name:
PON3
Uniprot ID:
Q15166
Molecular weight:
39607.185
Enzyme Details
2. Serum paraoxonase/arylesterase 1
General function:
Involved in arylesterase activity
Specific function:
Hydrolyzes the toxic metabolites of a variety of organophosphorus insecticides. Capable of hydrolyzing a broad spectrum of organophosphate substrates and lactones, and a number of aromatic carboxylic acid esters. Mediates an enzymatic protection of low density lipoproteins against oxidative modification and the consequent series of events leading to atheroma formation.
Gene Name:
PON1
Uniprot ID:
P27169
Molecular weight:
39730.99
Enzyme Details
3. Serum paraoxonase/arylesterase 2
General function:
Involved in arylesterase activity
Specific function:
Capable of hydrolyzing lactones and a number of aromatic carboxylic acid esters. Has antioxidant activity. Is not associated with high density lipoprotein. Prevents LDL lipid peroxidation, reverses the oxidation of mildly oxidized LDL, and inhibits the ability of MM-LDL to induce monocyte chemotaxis.
Gene Name:
PON2
Uniprot ID:
Q15165
Molecular weight:
39380.535
Enzyme Details
4. Intestinal-type alkaline phosphatase
General function:
Involved in catalytic activity
Specific function:
Not Available
Gene Name:
ALPI
Uniprot ID:
P09923
Molecular weight:
56811.695
Enzyme Details
5. Lysosomal acid phosphatase
General function:
Involved in acid phosphatase activity
Specific function:
Not Available
Gene Name:
ACP2
Uniprot ID:
P11117
Molecular weight:
48343.92
Enzyme Details
6. Alkaline phosphatase, tissue-nonspecific isozyme
General function:
Involved in catalytic activity
Specific function:
This isozyme may play a role in skeletal mineralization.
Gene Name:
ALPL
Uniprot ID:
P05186
Molecular weight:
57304.435
Enzyme Details
7. Tartrate-resistant acid phosphatase type 5
General function:
Involved in hydrolase activity
Specific function:
Involved in osteopontin/bone sialoprotein dephosphorylation. Its expression seems to increase in certain pathological states such as Gaucher and Hodgkin diseases, the hairy cell, the B-cell, and the T-cell leukemias.
Gene Name:
ACP5
Uniprot ID:
P13686
Molecular weight:
36598.47
Enzyme Details
8. Alkaline phosphatase, placental-like
General function:
Involved in catalytic activity
Specific function:
Not Available
Gene Name:
ALPPL2
Uniprot ID:
P10696
Molecular weight:
57376.515
Enzyme Details
9. Aldehyde dehydrogenase X, mitochondrial
General function:
Involved in oxidoreductase activity
Specific function:
ALDHs play a major role in the detoxification of alcohol-derived acetaldehyde. They are involved in the metabolism of corticosteroids, biogenic amines, neurotransmitters, and lipid peroxidation.
Gene Name:
ALDH1B1
Uniprot ID:
P30837
Molecular weight:
57248.96
Enzyme Details
10. Sulfotransferase family cytosolic 2B member 1
General function:
Involved in sulfotransferase activity
Specific function:
Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of many hormones, neurotransmitters, drugs and xenobiotic compounds. Sulfonation increases the water solubility of most compounds, and therefore their renal excretion, but it can also result in bioactivation to form active metabolites. Sulfates hydroxysteroids like DHEA. Isoform 1 preferentially sulfonates cholesterol, and isoform 2 avidly sulfonates pregnenolone but not cholesterol.
Gene Name:
SULT2B1
Uniprot ID:
O00204
Molecular weight:
39598.595

Only showing the first 10 proteins. There are 33 proteins in total.

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