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Showing metabocard for 1,5-octadien-3-ol (HMDB0303842)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 05:03:46 UTC
Update Date2021-09-24 05:03:46 UTC
HMDB IDHMDB0303842
Secondary Accession NumbersNone
Metabolite Identification
Common Name1,5-octadien-3-ol
Descriptionocta-1,5-dien-3-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. Based on a literature review very few articles have been published on octa-1,5-dien-3-ol.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303842 (1,5-octadien-3-ol)


  Mrv0541 04121516382D          

  9  8  0  0  0  0            999 V2000
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  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
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
Download

3D MOL for HMDB0303842 (1,5-octadien-3-ol)

HMDB0303842
     RDKit          3D
1,5-octadien-3-ol
 23 22  0  0  0  0  0  0  0  0999 V2000
   -2.7841    1.2097   -0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6610    0.6062    0.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7871   -0.5942    0.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8653   -1.3142   -0.4859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3692   -0.1426    0.9952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1816    0.7352   -0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2481    0.4694   -0.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0583   -0.7579   -0.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4942   -0.4097   -0.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2590    0.8385   -1.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4088    2.0757   -0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1995    0.9911    1.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1664   -1.1918    1.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7498   -1.1012   -0.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4445    0.4685    1.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2329   -1.0140    1.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3642    1.6792   -0.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5811    1.2044   -1.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1710   -1.2518   -1.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6346   -1.5319    0.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0114   -1.3144    0.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4262    0.2863    0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0197    0.0595   -1.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  3 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  0
  7 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
M  END
Download

3D SDF for HMDB0303842 (1,5-octadien-3-ol)


  Mrv0541 04121516382D          

  9  8  0  0  0  0            999 V2000
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  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
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303842

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC=CCC(O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O/c1-3-5-6-7-8(9)4-2/h4-6,8-9H,2-3,7H2,1H3

> <INCHI_KEY>
APFBWMGEGSELQP-UHFFFAOYSA-N

> <FORMULA>
C8H14O

> <MOLECULAR_WEIGHT>
126.199

> <EXACT_MASS>
126.104465071

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
15.416037369447105

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
octa-1,5-dien-3-ol

> <ALOGPS_LOGP>
2.39

> <JCHEM_LOGP>
2.1235545126666664

> <ALOGPS_LOGS>
-1.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.43823371847868

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7323165715374245

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
41.2864

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.54e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
octa-1,5-dien-3-ol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0303842 (1,5-octadien-3-ol)

HMDB0303842
     RDKit          3D
1,5-octadien-3-ol
 23 22  0  0  0  0  0  0  0  0999 V2000
   -2.7841    1.2097   -0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6610    0.6062    0.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7871   -0.5942    0.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8653   -1.3142   -0.4859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3692   -0.1426    0.9952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1816    0.7352   -0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2481    0.4694   -0.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0583   -0.7579   -0.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4942   -0.4097   -0.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2590    0.8385   -1.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4088    2.0757   -0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1995    0.9911    1.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1664   -1.1918    1.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7498   -1.1012   -0.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4445    0.4685    1.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2329   -1.0140    1.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3642    1.6792   -0.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5811    1.2044   -1.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1710   -1.2518   -1.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6346   -1.5319    0.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0114   -1.3144    0.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4262    0.2863    0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0197    0.0595   -1.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  3 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  0
  7 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
M  END
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PDB for HMDB0303842 (1,5-octadien-3-ol)

HEADER    PROTEIN                                 12-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-APR-15         0                                  
HETATM    1  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -2.667   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.540  -2.667   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.770  -4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -5.335   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    8                                                  
CONECT    7    6                                                            
CONECT    8    6    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 HMDB0303842 (1,5-octadien-3-ol)

COMPND    HMDB0303842
HETATM    1  C1  UNL     1      -2.784   1.210  -0.580  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.661   0.606   0.576  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.787  -0.594   0.682  1.00  0.00           C  
HETATM    4  O1  UNL     1      -1.865  -1.314  -0.486  1.00  0.00           O  
HETATM    5  C4  UNL     1      -0.369  -0.143   0.995  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.182   0.735  -0.036  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.248   0.469  -0.732  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.058  -0.758  -0.583  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.494  -0.410  -0.177  1.00  0.00           C  
HETATM   10  H1  UNL     1      -2.259   0.838  -1.436  1.00  0.00           H  
HETATM   11  H2  UNL     1      -3.409   2.076  -0.676  1.00  0.00           H  
HETATM   12  H3  UNL     1      -3.199   0.991   1.442  1.00  0.00           H  
HETATM   13  H4  UNL     1      -2.166  -1.192   1.536  1.00  0.00           H  
HETATM   14  H5  UNL     1      -2.750  -1.101  -0.925  1.00  0.00           H  
HETATM   15  H6  UNL     1      -0.445   0.468   1.953  1.00  0.00           H  
HETATM   16  H7  UNL     1       0.233  -1.014   1.257  1.00  0.00           H  
HETATM   17  H8  UNL     1      -0.364   1.679  -0.215  1.00  0.00           H  
HETATM   18  H9  UNL     1       1.581   1.204  -1.490  1.00  0.00           H  
HETATM   19  H10 UNL     1       2.171  -1.252  -1.595  1.00  0.00           H  
HETATM   20  H11 UNL     1       1.635  -1.532   0.053  1.00  0.00           H  
HETATM   21  H12 UNL     1       4.011  -1.314   0.193  1.00  0.00           H  
HETATM   22  H13 UNL     1       3.426   0.286   0.702  1.00  0.00           H  
HETATM   23  H14 UNL     1       4.020   0.060  -1.033  1.00  0.00           H  
CONECT    1    2    2   10   11
CONECT    2    3   12
CONECT    3    4    5   13
CONECT    4   14
CONECT    5    6   15   16
CONECT    6    7    7   17
CONECT    7    8   18
CONECT    8    9   19   20
CONECT    9   21   22   23
END
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SMILES for HMDB0303842 (1,5-octadien-3-ol)

CCC=CCC(O)C=C
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INCHI for HMDB0303842 (1,5-octadien-3-ol)

InChI=1S/C8H14O/c1-3-5-6-7-8(9)4-2/h4-6,8-9H,2-3,7H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Octa-1,5-dien-3-ol, (e)-isomerMeSH
Octa-1,5-dien-3-olMeSH
Chemical FormulaC8H14O
Average Molecular Weight126.199
Monoisotopic Molecular Weight126.104465071
IUPAC Nameocta-1,5-dien-3-ol
Traditional Nameocta-1,5-dien-3-ol
CAS Registry NumberNot Available
SMILES
CCC=CCC(O)C=C
InChI Identifier
InChI=1S/C8H14O/c1-3-5-6-7-8(9)4-2/h4-6,8-9H,2-3,7H2,1H3
InChI KeyAPFBWMGEGSELQP-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 DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.39ALOGPS
logP2.12ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)17.44ChemAxon
pKa (Strongest Basic)-1.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity41.29 m³·mol⁻¹ChemAxon
Polarizability15.42 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
AllCCS[M+H]+132.56232859911
AllCCS[M+H-H2O]+128.25932859911
AllCCS[M+Na]+137.73332859911
AllCCS[M+NH4]+136.57532859911
AllCCS[M-H]-132.42332859911
AllCCS[M+Na-2H]-135.11132859911
AllCCS[M+HCOO]-138.11932859911
DeepCCS[M+H]+130.10630932474
DeepCCS[M-H]-127.18430932474
DeepCCS[M-2H]-163.88530932474
DeepCCS[M+Na]+138.74830932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,5-octadien-3-ol 10V, Positive-QTOFsplash10-0a6r-0900000000-c340665c90790f67c05d2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,5-octadien-3-ol 20V, Positive-QTOFsplash10-0a4i-8900000000-6560c451f95e1b7730702019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,5-octadien-3-ol 40V, Positive-QTOFsplash10-0ldu-9000000000-4c1fceffb2008cce6d942019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,5-octadien-3-ol 10V, Negative-QTOFsplash10-004i-0900000000-1b316778fca23d1b6d412019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,5-octadien-3-ol 20V, Negative-QTOFsplash10-004i-1900000000-956aaaea061dffb133de2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,5-octadien-3-ol 40V, Negative-QTOFsplash10-0a4i-9100000000-2da547fe3c1ed852ebdb2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,5-octadien-3-ol 10V, Positive-QTOFsplash10-014l-9000000000-6021fedfc1a532e08e562021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,5-octadien-3-ol 20V, Positive-QTOFsplash10-05o3-9000000000-ef503b21b08e929739082021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,5-octadien-3-ol 40V, Positive-QTOFsplash10-067i-9000000000-d7fd09428c6b688287f72021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,5-octadien-3-ol 10V, Negative-QTOFsplash10-004i-0900000000-b08da4d2091aa16d3bd82021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,5-octadien-3-ol 20V, Negative-QTOFsplash10-0a6s-9400000000-1c65b9507408967f87cd2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,5-octadien-3-ol 40V, Negative-QTOFsplash10-0pvi-9000000000-4209ccf0113e0e141b882021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDFDB029652
KNApSAcK IDNot Available
Chemspider ID23253386
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound205986
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available