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Showing metabocard for 2,5-Heptadien-1-ol (HMDB0040339)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:52:13 UTC
Update Date2023-02-21 17:28:10 UTC
HMDB IDHMDB0040339
Secondary Accession Numbers
  • HMDB40339
Metabolite Identification
Common Name2,5-Heptadien-1-ol
Description2,5-Heptadien-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. Based on a literature review a small amount of articles have been published on 2,5-Heptadien-1-ol.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040339 (2,5-Heptadien-1-ol)

  Mrv0541 05061311462D          

  8  7  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
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
M  END
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3D MOL for HMDB0040339 (2,5-Heptadien-1-ol)

HMDB0040339
     RDKit          3D
2,5-Heptadien-1-ol
 20 19  0  0  0  0  0  0  0  0999 V2000
   -3.1167    0.0730    0.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5148   -0.9616   -0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3178   -0.7607   -0.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6437    0.5362   -0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6488    0.2218    0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8285    0.5849   -0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0950    0.2498    0.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9540   -0.5205   -0.2453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5198    0.2922    1.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0967   -0.3082    1.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2556    1.0450    0.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0444   -1.9068   -0.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8380   -1.4994   -1.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4454    1.1019   -1.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2229    1.1592    0.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6170   -0.3262    1.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8420    1.1361   -1.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9295   -0.1952    1.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6054    1.2369    0.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4954   -1.1584    0.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  3 13  1  0
  4 14  1  0
  4 15  1  0
  5 16  1  0
  6 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
M  END
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3D SDF for HMDB0040339 (2,5-Heptadien-1-ol)

  Mrv0541 05061311462D          

  8  7  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
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040339

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C=C/C\C=C\CO

> <INCHI_IDENTIFIER>
InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h2-3,5-6,8H,4,7H2,1H3/b3-2-,6-5+

> <INCHI_KEY>
ZKKRKBOEKNOTPX-NDEAWQBTSA-N

> <FORMULA>
C7H12O

> <MOLECULAR_WEIGHT>
112.1696

> <EXACT_MASS>
112.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
13.239273923647094

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,5Z)-hepta-2,5-dien-1-ol

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
1.5710920876666663

> <ALOGPS_LOGS>
-1.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.158351604209614

> <JCHEM_PKA_STRONGEST_BASIC>
-2.292137008318713

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
38.017100000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.62e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,5Z)-hepta-2,5-dien-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0040339 (2,5-Heptadien-1-ol)

HMDB0040339
     RDKit          3D
2,5-Heptadien-1-ol
 20 19  0  0  0  0  0  0  0  0999 V2000
   -3.1167    0.0730    0.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5148   -0.9616   -0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3178   -0.7607   -0.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6437    0.5362   -0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6488    0.2218    0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8285    0.5849   -0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0950    0.2498    0.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9540   -0.5205   -0.2453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5198    0.2922    1.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0967   -0.3082    1.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2556    1.0450    0.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0444   -1.9068   -0.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8380   -1.4994   -1.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4454    1.1019   -1.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2229    1.1592    0.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6170   -0.3262    1.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8420    1.1361   -1.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9295   -0.1952    1.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6054    1.2369    0.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4954   -1.1584    0.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  3 13  1  0
  4 14  1  0
  4 15  1  0
  5 16  1  0
  6 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
M  END
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PDB for HMDB0040339 (2,5-Heptadien-1-ol)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.620   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.000  -2.667   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                                                       
CONECT    8    7                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0040339 (2,5-Heptadien-1-ol)

COMPND    HMDB0040339
HETATM    1  C1  UNL     1      -3.117   0.073   0.662  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.515  -0.962  -0.199  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.318  -0.761  -0.737  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.644   0.536  -0.426  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.649   0.222   0.257  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.828   0.585  -0.222  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.095   0.250   0.493  1.00  0.00           C  
HETATM    8  O1  UNL     1       3.954  -0.521  -0.245  1.00  0.00           O  
HETATM    9  H1  UNL     1      -2.520   0.292   1.568  1.00  0.00           H  
HETATM   10  H2  UNL     1      -4.097  -0.308   1.013  1.00  0.00           H  
HETATM   11  H3  UNL     1      -3.256   1.045   0.133  1.00  0.00           H  
HETATM   12  H4  UNL     1      -3.044  -1.907  -0.405  1.00  0.00           H  
HETATM   13  H5  UNL     1      -0.838  -1.499  -1.378  1.00  0.00           H  
HETATM   14  H6  UNL     1      -0.445   1.102  -1.374  1.00  0.00           H  
HETATM   15  H7  UNL     1      -1.223   1.159   0.255  1.00  0.00           H  
HETATM   16  H8  UNL     1       0.617  -0.326   1.183  1.00  0.00           H  
HETATM   17  H9  UNL     1       1.842   1.136  -1.155  1.00  0.00           H  
HETATM   18  H10 UNL     1       2.930  -0.195   1.471  1.00  0.00           H  
HETATM   19  H11 UNL     1       3.605   1.237   0.675  1.00  0.00           H  
HETATM   20  H12 UNL     1       4.495  -1.158   0.273  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3    3   12
CONECT    3    4   13
CONECT    4    5   14   15
CONECT    5    6    6   16
CONECT    6    7   17
CONECT    7    8   18   19
CONECT    8   20
END
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SMILES for HMDB0040339 (2,5-Heptadien-1-ol)

C\C=C/C\C=C\CO
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INCHI for HMDB0040339 (2,5-Heptadien-1-ol)

InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h2-3,5-6,8H,4,7H2,1H3/b3-2-,6-5+
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC7H12O
Average Molecular Weight112.1696
Monoisotopic Molecular Weight112.088815006
IUPAC Name(2E,5Z)-hepta-2,5-dien-1-ol
Traditional Name(2E,5Z)-hepta-2,5-dien-1-ol
CAS Registry Number62237-90-5
SMILES
C\C=C/C\C=C\CO
InChI Identifier
InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h2-3,5-6,8H,4,7H2,1H3/b3-2-,6-5+
InChI KeyZKKRKBOEKNOTPX-NDEAWQBTSA-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 DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility8513 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • 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 IDFDB020064
KNApSAcK IDNot Available
Chemspider ID30777484
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131752794
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1882721
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.