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Showing metabocard for 2,4-Hexadien-1-ol (HMDB0303233)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 00:23:20 UTC
Update Date2021-09-24 00:23:20 UTC
HMDB IDHMDB0303233
Secondary Accession NumbersNone
Metabolite Identification
Common Name2,4-Hexadien-1-ol
Description2,4-hexadien-1-ol is a member of the class of compounds known as fatty alcohols. Fatty alcohols are aliphatic alcohols consisting of a chain of a least six carbon atoms. 2,4-hexadien-1-ol is soluble (in water) and an extremely weak acidic compound (based on its pKa). 2,4-hexadien-1-ol is a sweet, almond, and green tasting compound found in soy bean, which makes 2,4-hexadien-1-ol a potential biomarker for the consumption of this food product. 2,4-hexadien-1-ol may be a unique S.cerevisiae (yeast) metabolite.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303233 (2,4-Hexadien-1-ol)

  Mrv0541 02241221012D          

  7  6  0  0  0  0            999 V2000
    3.3000   -1.4289    0.0000 O   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
    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
  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  2  0  0  0  0
  6  7  1  4  0  0  0
M  END
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3D MOL for HMDB0303233 (2,4-Hexadien-1-ol)

HMDB0303233
     RDKit          3D
2,4-Hexadien-1-ol
 17 16  0  0  0  0  0  0  0  0999 V2000
    2.4561   -1.5581   -0.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8140   -0.2478   -0.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6156   -0.1728   -0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0298    1.1387    0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1576    1.3301    0.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0806    0.2724    1.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2994    0.3157    0.4129 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4700   -2.1479    0.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8513   -2.1446   -1.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4744   -1.4255   -1.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3282    0.6453   -0.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1284   -1.0985    0.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6121    2.0078   -0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5114    2.3592    0.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6683   -0.7369    0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2170    0.3720    2.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8458    1.0908    0.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  3 12  1  0
  4 13  1  0
  5 14  1  0
  6 15  1  0
  6 16  1  0
  7 17  1  0
M  END
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3D SDF for HMDB0303233 (2,4-Hexadien-1-ol)

  Mrv0541 02241221012D          

  7  6  0  0  0  0            999 V2000
    3.3000   -1.4289    0.0000 O   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
    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
  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  2  0  0  0  0
  6  7  1  4  0  0  0
M  END
> <DATABASE_ID>
HMDB0303233

> <DATABASE_NAME>
hmdb

> <SMILES>
CC=CC=CCO

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O/c1-2-3-4-5-6-7/h2-5,7H,6H2,1H3

> <INCHI_KEY>
MEIRRNXMZYDVDW-UHFFFAOYSA-N

> <FORMULA>
C6H10O

> <MOLECULAR_WEIGHT>
98.143

> <EXACT_MASS>
98.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
11.944367073189753

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexa-2,4-dien-1-ol

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
1.1265234226666665

> <ALOGPS_LOGS>
-0.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.206191017192698

> <JCHEM_PKA_STRONGEST_BASIC>
-2.2712120490799137

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
33.4161

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.41e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-hexadien-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0303233 (2,4-Hexadien-1-ol)

HMDB0303233
     RDKit          3D
2,4-Hexadien-1-ol
 17 16  0  0  0  0  0  0  0  0999 V2000
    2.4561   -1.5581   -0.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8140   -0.2478   -0.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6156   -0.1728   -0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0298    1.1387    0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1576    1.3301    0.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0806    0.2724    1.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2994    0.3157    0.4129 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4700   -2.1479    0.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8513   -2.1446   -1.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4744   -1.4255   -1.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3282    0.6453   -0.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1284   -1.0985    0.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6121    2.0078   -0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5114    2.3592    0.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6683   -0.7369    0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2170    0.3720    2.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8458    1.0908    0.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  3 12  1  0
  4 13  1  0
  5 14  1  0
  6 15  1  0
  6 16  1  0
  7 17  1  0
M  END
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PDB for HMDB0303233 (2,4-Hexadien-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       6.160  -2.667   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.620  -2.667   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
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 HMDB0303233 (2,4-Hexadien-1-ol)

COMPND    HMDB0303233
HETATM    1  C1  UNL     1       2.456  -1.558  -0.915  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.814  -0.248  -0.663  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.616  -0.173  -0.121  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.030   1.139   0.105  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.158   1.330   0.639  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.081   0.272   1.091  1.00  0.00           C  
HETATM    7  O1  UNL     1      -3.299   0.316   0.413  1.00  0.00           O  
HETATM    8  H1  UNL     1       2.470  -2.148   0.030  1.00  0.00           H  
HETATM    9  H2  UNL     1       1.851  -2.145  -1.641  1.00  0.00           H  
HETATM   10  H3  UNL     1       3.474  -1.426  -1.284  1.00  0.00           H  
HETATM   11  H4  UNL     1       2.328   0.645  -0.925  1.00  0.00           H  
HETATM   12  H5  UNL     1       0.128  -1.098   0.129  1.00  0.00           H  
HETATM   13  H6  UNL     1       0.612   2.008  -0.187  1.00  0.00           H  
HETATM   14  H7  UNL     1      -1.511   2.359   0.768  1.00  0.00           H  
HETATM   15  H8  UNL     1      -1.668  -0.737   0.921  1.00  0.00           H  
HETATM   16  H9  UNL     1      -2.217   0.372   2.188  1.00  0.00           H  
HETATM   17  H10 UNL     1      -3.846   1.091   0.624  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3    3   11
CONECT    3    4   12
CONECT    4    5    5   13
CONECT    5    6   14
CONECT    6    7   15   16
CONECT    7   17
END
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SMILES for HMDB0303233 (2,4-Hexadien-1-ol)

CC=CC=CCO
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INCHI for HMDB0303233 (2,4-Hexadien-1-ol)

InChI=1S/C6H10O/c1-2-3-4-5-6-7/h2-5,7H,6H2,1H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC6H10O
Average Molecular Weight98.143
Monoisotopic Molecular Weight98.073164942
IUPAC Namehexa-2,4-dien-1-ol
Traditional Name2,4-hexadien-1-ol
CAS Registry NumberNot Available
SMILES
CC=CC=CCO
InChI Identifier
InChI=1S/C6H10O/c1-2-3-4-5-6-7/h2-5,7H,6H2,1H3
InChI KeyMEIRRNXMZYDVDW-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 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
Predicted Chromatographic Properties
Spectra
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 IDFDB004788
KNApSAcK IDNot Available
Chemspider ID7813
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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