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Showing metabocard for 7-Octen-4-ol (HMDB0302641)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 19:20:56 UTC
Update Date2021-09-23 19:20:56 UTC
HMDB IDHMDB0302641
Secondary Accession NumbersNone
Metabolite Identification
Common Name7-Octen-4-ol
Description7-octen-4-ol is a member of the class of compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). 7-octen-4-ol is slightly soluble (in water) and an extremely weak acidic compound (based on its pKa). 7-octen-4-ol can be found in soy bean, which makes 7-octen-4-ol a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302641 (7-Octen-4-ol)


  Mrv0541 02241220582D          

  9  8  0  0  0  0            999 V2000
    3.9039   -0.6039    0.0000 O   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
    3.1895   -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
    1.7605   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -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
  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  2  0  0  0  0
  2  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 HMDB0302641 (7-Octen-4-ol)

HMDB0302641
     RDKit          3D
7-Octen-4-ol
 25 24  0  0  0  0  0  0  0  0999 V2000
   -3.7963    0.1817    0.9194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7501   -0.3108    0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3542    0.1518   -1.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9451    0.7364   -1.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0455   -0.3045   -0.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0982   -1.4017   -1.3617 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993    0.4053   -0.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4766   -0.5448    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7684    0.2349    0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0488   -0.1698    1.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4048    0.9366    0.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1500   -1.0660    0.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4109   -0.6864   -1.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0813    0.9342   -1.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6978    1.1167   -2.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9565    1.5889   -0.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1765   -0.6359    0.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0661   -2.2426   -0.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2879    1.1776    0.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6696    0.9046   -1.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6172   -1.4020   -0.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1800   -0.9455    1.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6157   -0.3607   -0.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7135    1.1849   -0.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9663    0.5171    1.1272 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
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  1 10  1  0
  1 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
  6 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
  9 25  1  0
M  END
Download

3D SDF for HMDB0302641 (7-Octen-4-ol)


  Mrv0541 02241220582D          

  9  8  0  0  0  0            999 V2000
    3.9039   -0.6039    0.0000 O   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
    3.1895   -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
    1.7605   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -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
  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  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302641

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC(O)CCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C8H16O/c1-3-5-7-8(9)6-4-2/h3,8-9H,1,4-7H2,2H3

> <INCHI_KEY>
MJWKMORBWQZWOT-UHFFFAOYSA-N

> <FORMULA>
C8H16O

> <MOLECULAR_WEIGHT>
128.212

> <EXACT_MASS>
128.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.295511013363896

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
oct-7-en-4-ol

> <ALOGPS_LOGP>
2.45

> <JCHEM_LOGP>
2.3295687093333335

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.618829639710473

> <JCHEM_PKA_STRONGEST_BASIC>
-1.215923915590638

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
40.3238

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oct-7-en-4-ol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0302641 (7-Octen-4-ol)

HMDB0302641
     RDKit          3D
7-Octen-4-ol
 25 24  0  0  0  0  0  0  0  0999 V2000
   -3.7963    0.1817    0.9194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7501   -0.3108    0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3542    0.1518   -1.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9451    0.7364   -1.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0455   -0.3045   -0.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0982   -1.4017   -1.3617 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993    0.4053   -0.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4766   -0.5448    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7684    0.2349    0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0488   -0.1698    1.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4048    0.9366    0.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1500   -1.0660    0.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4109   -0.6864   -1.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0813    0.9342   -1.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6978    1.1167   -2.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9565    1.5889   -0.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1765   -0.6359    0.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0661   -2.2426   -0.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2879    1.1776    0.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6696    0.9046   -1.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6172   -1.4020   -0.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1800   -0.9455    1.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6157   -0.3607   -0.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7135    1.1849   -0.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9663    0.5171    1.1272 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
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  1 10  1  0
  1 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
  6 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
  9 25  1  0
M  END
Download

PDB for HMDB0302641 (7-Octen-4-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       7.287  -1.127   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       7.287  -2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.954  -3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.286  -3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.953  -2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.621  -3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.955  -2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.288  -3.437   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    2    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 HMDB0302641 (7-Octen-4-ol)

COMPND    HMDB0302641
HETATM    1  C1  UNL     1      -3.796   0.182   0.919  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.750  -0.311   0.295  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.354   0.152  -1.086  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.945   0.736  -1.020  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.045  -0.305  -0.538  1.00  0.00           C  
HETATM    6  O1  UNL     1       0.098  -1.402  -1.362  1.00  0.00           O  
HETATM    7  C6  UNL     1       1.399   0.405  -0.455  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.477  -0.545   0.020  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.768   0.235   0.071  1.00  0.00           C  
HETATM   10  H1  UNL     1      -4.049  -0.170   1.900  1.00  0.00           H  
HETATM   11  H2  UNL     1      -4.405   0.937   0.456  1.00  0.00           H  
HETATM   12  H3  UNL     1      -2.150  -1.066   0.771  1.00  0.00           H  
HETATM   13  H4  UNL     1      -2.411  -0.686  -1.795  1.00  0.00           H  
HETATM   14  H5  UNL     1      -3.081   0.934  -1.382  1.00  0.00           H  
HETATM   15  H6  UNL     1      -0.698   1.117  -2.016  1.00  0.00           H  
HETATM   16  H7  UNL     1      -0.956   1.589  -0.317  1.00  0.00           H  
HETATM   17  H8  UNL     1      -0.176  -0.636   0.495  1.00  0.00           H  
HETATM   18  H9  UNL     1      -0.066  -2.243  -0.856  1.00  0.00           H  
HETATM   19  H10 UNL     1       1.288   1.178   0.347  1.00  0.00           H  
HETATM   20  H11 UNL     1       1.670   0.905  -1.386  1.00  0.00           H  
HETATM   21  H12 UNL     1       2.617  -1.402  -0.662  1.00  0.00           H  
HETATM   22  H13 UNL     1       2.180  -0.946   1.018  1.00  0.00           H  
HETATM   23  H14 UNL     1       4.616  -0.361  -0.357  1.00  0.00           H  
HETATM   24  H15 UNL     1       3.714   1.185  -0.511  1.00  0.00           H  
HETATM   25  H16 UNL     1       3.966   0.517   1.127  1.00  0.00           H  
CONECT    1    2    2   10   11
CONECT    2    3   12
CONECT    3    4   13   14
CONECT    4    5   15   16
CONECT    5    6    7   17
CONECT    6   18
CONECT    7    8   19   20
CONECT    8    9   21   22
CONECT    9   23   24   25
END
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SMILES for HMDB0302641 (7-Octen-4-ol)

CCCC(O)CCC=C
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INCHI for HMDB0302641 (7-Octen-4-ol)

InChI=1S/C8H16O/c1-3-5-7-8(9)6-4-2/h3,8-9H,1,4-7H2,2H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC8H16O
Average Molecular Weight128.212
Monoisotopic Molecular Weight128.120115134
IUPAC Nameoct-7-en-4-ol
Traditional Nameoct-7-en-4-ol
CAS Registry NumberNot Available
SMILES
CCCC(O)CCC=C
InChI Identifier
InChI=1S/C8H16O/c1-3-5-7-8(9)6-4-2/h3,8-9H,1,4-7H2,2H3
InChI KeyMJWKMORBWQZWOT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentSecondary alcohols
Alternative Parents
Substituents
  • Secondary alcohol
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
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
logP2.45ALOGPS
logP2.33ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)18.62ChemAxon
pKa (Strongest Basic)-1.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity40.32 m³·mol⁻¹ChemAxon
Polarizability16.3 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]+134.47432859911
AllCCS[M+H-H2O]+130.2532859911
AllCCS[M+Na]+139.5532859911
AllCCS[M+NH4]+138.41432859911
AllCCS[M-H]-135.16132859911
AllCCS[M+Na-2H]-137.90932859911
AllCCS[M+HCOO]-140.98432859911
DeepCCS[M+H]+134.81930932474
DeepCCS[M-H]-132.71330932474
DeepCCS[M-2H]-168.30130932474
DeepCCS[M+Na]+142.99130932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Octen-4-ol 10V, Positive-QTOFsplash10-03fr-1900000000-7ea152dd1ca93c1b9cac2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Octen-4-ol 20V, Positive-QTOFsplash10-03fr-7900000000-5b65a119fccf71133b742016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Octen-4-ol 40V, Positive-QTOFsplash10-052f-9000000000-7fa9375ed0c3dde36fb32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Octen-4-ol 10V, Negative-QTOFsplash10-004i-0900000000-9c968a27c7d8abac779f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Octen-4-ol 20V, Negative-QTOFsplash10-056r-3900000000-da0043d520305fc5ed012016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Octen-4-ol 40V, Negative-QTOFsplash10-0q30-9100000000-0cfb7a6af2db20dc6dfd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Octen-4-ol 10V, Positive-QTOFsplash10-0apr-9000000000-b7ddfbd2c7dc92f2563f2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Octen-4-ol 20V, Positive-QTOFsplash10-0aor-9000000000-7d420ec33d7967bf7a472021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Octen-4-ol 40V, Positive-QTOFsplash10-0aor-9000000000-bbd1c89fb583bed390112021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Octen-4-ol 10V, Negative-QTOFsplash10-004i-0900000000-c248b702d55535c9de502021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Octen-4-ol 20V, Negative-QTOFsplash10-0a6r-3900000000-58664b9d6d9e205168992021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Octen-4-ol 40V, Negative-QTOFsplash10-0pvi-9000000000-d71e7aa703f4b739d2d02021-10-21Wishart 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 IDFDB005545
KNApSAcK IDNot Available
Chemspider ID37368
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound40923
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