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Showing metabocard for (E)-2-Octen-1-ol (HMDB0031296)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:42:10 UTC
Update Date2023-02-21 17:20:17 UTC
HMDB IDHMDB0031296
Secondary Accession Numbers
  • HMDB31296
Metabolite Identification
Common Name(E)-2-Octen-1-ol
Description(E)-2-Octen-1-ol 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. Thus, (e)-2-octen-1-ol is considered to be a fatty alcohol. Based on a literature review a small amount of articles have been published on (E)-2-Octen-1-ol.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031296 ((E)-2-Octen-1-ol)

  Mrv0541 02241218172D          

  9  8  0  0  0  0            999 V2000
    0.3296   -1.1134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4121   -1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    0.2059    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  2  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
  8  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0031296 ((E)-2-Octen-1-ol)

HMDB0031296
     RDKit          3D
(E)-2-Octen-1-ol
 25 24  0  0  0  0  0  0  0  0999 V2000
    3.0298    0.2928   -0.9059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9338   -0.8911    0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5069   -1.3971   -0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6208   -0.2559    0.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8479   -0.6287    0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5913    0.5755    0.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4941    1.2238    0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8847    0.8214   -1.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2727    0.5410   -1.1939 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3898    0.1767   -1.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6909    1.2191   -0.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0806    0.5021   -1.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1677   -0.5235    1.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6545   -1.6829   -0.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3703   -2.3112    0.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3157   -1.6568   -1.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7580    0.5681   -0.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9025   -0.0076    1.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9437   -1.3937    1.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1886   -1.0969   -0.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4010    0.9965    1.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9706    2.1094    0.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3602   -0.0456   -1.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8024    1.7076   -1.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6640    1.1570   -0.5390 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  2  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
  7 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
M  END
Download

3D SDF for HMDB0031296 ((E)-2-Octen-1-ol)

  Mrv0541 02241218172D          

  9  8  0  0  0  0            999 V2000
    0.3296   -1.1134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4121   -1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    0.2059    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  2  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
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031296

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC\C=C/CO

> <INCHI_IDENTIFIER>
InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h6-7,9H,2-5,8H2,1H3/b7-6-

> <INCHI_KEY>
AYQPVPFZWIQERS-SREVYHEPSA-N

> <FORMULA>
C8H16O

> <MOLECULAR_WEIGHT>
128.212

> <EXACT_MASS>
128.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.260529212637667

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-oct-2-en-1-ol

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
2.3775824093333333

> <ALOGPS_LOGS>
-2.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.081474081720494

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3257632366554546

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
41.50149999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-oct-2-en-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031296 ((E)-2-Octen-1-ol)

HMDB0031296
     RDKit          3D
(E)-2-Octen-1-ol
 25 24  0  0  0  0  0  0  0  0999 V2000
    3.0298    0.2928   -0.9059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9338   -0.8911    0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5069   -1.3971   -0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6208   -0.2559    0.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8479   -0.6287    0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5913    0.5755    0.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4941    1.2238    0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8847    0.8214   -1.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2727    0.5410   -1.1939 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3898    0.1767   -1.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6909    1.2191   -0.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0806    0.5021   -1.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1677   -0.5235    1.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6545   -1.6829   -0.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3703   -2.3112    0.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3157   -1.6568   -1.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7580    0.5681   -0.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9025   -0.0076    1.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9437   -1.3937    1.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1886   -1.0969   -0.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4010    0.9965    1.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9706    2.1094    0.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3602   -0.0456   -1.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8024    1.7076   -1.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6640    1.1570   -0.5390 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  2  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
  7 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
M  END
Download

PDB for HMDB0031296 ((E)-2-Octen-1-ol)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       0.615  -2.078   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.769  -2.694   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.001  -1.924   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.001  -0.384   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.615   0.384   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.615   1.924   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.615   2.694   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.001   1.924   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.001   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    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0031296 ((E)-2-Octen-1-ol)

COMPND    HMDB0031296
HETATM    1  C1  UNL     1       3.030   0.293  -0.906  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.934  -0.891   0.030  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.507  -1.397  -0.037  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.621  -0.256   0.403  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.848  -0.629   0.383  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.591   0.576   0.835  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.494   1.224   0.125  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.885   0.821  -1.239  1.00  0.00           C  
HETATM    9  O1  UNL     1      -4.273   0.541  -1.194  1.00  0.00           O  
HETATM   10  H1  UNL     1       2.390   0.177  -1.792  1.00  0.00           H  
HETATM   11  H2  UNL     1       2.691   1.219  -0.370  1.00  0.00           H  
HETATM   12  H3  UNL     1       4.081   0.502  -1.211  1.00  0.00           H  
HETATM   13  H4  UNL     1       3.168  -0.523   1.051  1.00  0.00           H  
HETATM   14  H5  UNL     1       3.654  -1.683  -0.253  1.00  0.00           H  
HETATM   15  H6  UNL     1       1.370  -2.311   0.574  1.00  0.00           H  
HETATM   16  H7  UNL     1       1.316  -1.657  -1.116  1.00  0.00           H  
HETATM   17  H8  UNL     1       0.758   0.568  -0.298  1.00  0.00           H  
HETATM   18  H9  UNL     1       0.902  -0.008   1.446  1.00  0.00           H  
HETATM   19  H10 UNL     1      -0.944  -1.394   1.222  1.00  0.00           H  
HETATM   20  H11 UNL     1      -1.189  -1.097  -0.523  1.00  0.00           H  
HETATM   21  H12 UNL     1      -1.401   0.996   1.848  1.00  0.00           H  
HETATM   22  H13 UNL     1      -2.971   2.109   0.591  1.00  0.00           H  
HETATM   23  H14 UNL     1      -2.360  -0.046  -1.639  1.00  0.00           H  
HETATM   24  H15 UNL     1      -2.802   1.708  -1.935  1.00  0.00           H  
HETATM   25  H16 UNL     1      -4.664   1.157  -0.539  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    7   21
CONECT    7    8   22
CONECT    8    9   23   24
CONECT    9   25
END
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SMILES for HMDB0031296 ((E)-2-Octen-1-ol)

CCCCC\C=C/CO
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INCHI for HMDB0031296 ((E)-2-Octen-1-ol)

InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h6-7,9H,2-5,8H2,1H3/b7-6-
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(2E)-2-Octen-1-olHMDB
(e)-2-OctenolHMDB
(e)-Oct-2-en-1-olHMDB
(e)-Oct-2-enolHMDB
2-(e)-Octen-1-olHMDB
FEMA 3887HMDB
trans-1-Oct-2-enolHMDB
trans-2-Octen-1-olHMDB
trans-2-OctenolHMDB
Chemical FormulaC8H16O
Average Molecular Weight128.212
Monoisotopic Molecular Weight128.120115134
IUPAC Name(2Z)-oct-2-en-1-ol
Traditional Name(2Z)-oct-2-en-1-ol
CAS Registry Number18409-17-1
SMILES
CCCCC\C=C/CO
InChI Identifier
InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h6-7,9H,2-5,8H2,1H3/b7-6-
InChI KeyAYQPVPFZWIQERS-SREVYHEPSA-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 role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point88.00 °C. @ 11.00 mm HgThe Good Scents Company Information System
Water Solubility1855 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.674 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB003346
KNApSAcK IDC00055580
Chemspider ID4517064
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5364959
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1048181
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.