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Showing metabocard for trans, trans-3,5-Octadien-2-one (HMDB0032446)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:51 UTC
Update Date2023-02-21 17:22:09 UTC
HMDB IDHMDB0032446
Secondary Accession Numbers
  • HMDB32446
Metabolite Identification
Common Nametrans, trans-3,5-Octadien-2-one
Descriptiontrans, trans-3,5-Octadien-2-one belongs to the class of organic compounds known as enones. Enones are compounds containing the enone functional group, with the structure RC(=O)CR'. Thus, trans, trans-3,5-octadien-2-one is considered to be an oxygenated hydrocarbon. trans, trans-3,5-Octadien-2-one is a fruity, grassy, and green tasting compound. trans, trans-3,5-Octadien-2-one has been detected, but not quantified in, several different foods, such as blackberries (Rubus), corns (Zea mays), taco, tortilla, and tortilla chip. This could make trans, trans-3,5-octadien-2-one a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on trans, trans-3,5-Octadien-2-one.
Structure
Data?1677000129
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032446 (trans, trans-3,5-Octadien-2-one)

  Mrv0541 05061306312D          

  9  8  0  0  0  0            999 V2000
    3.3000    1.4289    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
    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
   -1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
M  END
Download

3D MOL for HMDB0032446 (trans, trans-3,5-Octadien-2-one)

HMDB0032446
     RDKit          3D
trans, trans-3,5-Octadien-2-one
 21 20  0  0  0  0  0  0  0  0999 V2000
    3.3347   -0.1265   -0.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8407    0.2401    0.9163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3481    0.2479    0.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6263   -0.0296   -0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8429   -0.0034   -0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5794   -0.2795   -1.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0243   -0.2521   -1.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6940    0.0845    0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6916   -0.5165   -2.0937 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9657    0.6247   -1.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9717   -1.1153   -0.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4539   -0.1184   -0.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2723    1.2049    1.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1582   -0.5251    1.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7978    0.4877    1.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1386   -0.2736   -1.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3634    0.2399    0.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0346   -0.5203   -2.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7591    0.3779   -0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2576    0.9847    0.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6611   -0.7321    0.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  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
  4 16  1  0
  5 17  1  0
  6 18  1  0
  8 19  1  0
  8 20  1  0
  8 21  1  0
M  END
Download

3D SDF for HMDB0032446 (trans, trans-3,5-Octadien-2-one)

  Mrv0541 05061306312D          

  9  8  0  0  0  0            999 V2000
    3.3000    1.4289    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
    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
   -1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032446

> <DATABASE_NAME>
hmdb

> <SMILES>
CC\C=C\C=C\C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H12O/c1-3-4-5-6-7-8(2)9/h4-7H,3H2,1-2H3/b5-4+,7-6+

> <INCHI_KEY>
LWRKMRFJEUFXIB-YTXTXJHMSA-N

> <FORMULA>
C8H12O

> <MOLECULAR_WEIGHT>
124.1803

> <EXACT_MASS>
124.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
15.23105244537166

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E,5E)-octa-3,5-dien-2-one

> <ALOGPS_LOGP>
1.90

> <JCHEM_LOGP>
2.220992148333333

> <ALOGPS_LOGS>
-2.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.729400336890638

> <JCHEM_PKA_STRONGEST_BASIC>
-4.498711819515342

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
41.43560000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.69e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E,5E)-octa-3,5-dien-2-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032446 (trans, trans-3,5-Octadien-2-one)

HMDB0032446
     RDKit          3D
trans, trans-3,5-Octadien-2-one
 21 20  0  0  0  0  0  0  0  0999 V2000
    3.3347   -0.1265   -0.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8407    0.2401    0.9163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3481    0.2479    0.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6263   -0.0296   -0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8429   -0.0034   -0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5794   -0.2795   -1.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0243   -0.2521   -1.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6940    0.0845    0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6916   -0.5165   -2.0937 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9657    0.6247   -1.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9717   -1.1153   -0.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4539   -0.1184   -0.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2723    1.2049    1.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1582   -0.5251    1.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7978    0.4877    1.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1386   -0.2736   -1.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3634    0.2399    0.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0346   -0.5203   -2.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7591    0.3779   -0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2576    0.9847    0.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6611   -0.7321    0.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  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
  4 16  1  0
  5 17  1  0
  6 18  1  0
  8 19  1  0
  8 20  1  0
  8 21  1  0
M  END
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PDB for HMDB0032446 (trans, trans-3,5-Octadien-2-one)

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       6.160   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.310  -1.334   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    8                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    2    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 HMDB0032446 (trans, trans-3,5-Octadien-2-one)

COMPND    HMDB0032446
HETATM    1  C1  UNL     1       3.335  -0.126  -0.467  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.841   0.240   0.916  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.348   0.248   0.916  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.626  -0.030  -0.154  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.843  -0.003  -0.084  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.579  -0.280  -1.149  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.024  -0.252  -1.075  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.694   0.084   0.192  1.00  0.00           C  
HETATM    9  O1  UNL     1      -3.692  -0.517  -2.094  1.00  0.00           O  
HETATM   10  H1  UNL     1       2.966   0.625  -1.195  1.00  0.00           H  
HETATM   11  H2  UNL     1       2.972  -1.115  -0.770  1.00  0.00           H  
HETATM   12  H3  UNL     1       4.454  -0.118  -0.425  1.00  0.00           H  
HETATM   13  H4  UNL     1       3.272   1.205   1.214  1.00  0.00           H  
HETATM   14  H5  UNL     1       3.158  -0.525   1.656  1.00  0.00           H  
HETATM   15  H6  UNL     1       0.798   0.488   1.816  1.00  0.00           H  
HETATM   16  H7  UNL     1       1.139  -0.274  -1.072  1.00  0.00           H  
HETATM   17  H8  UNL     1      -1.363   0.240   0.830  1.00  0.00           H  
HETATM   18  H9  UNL     1      -1.035  -0.520  -2.054  1.00  0.00           H  
HETATM   19  H10 UNL     1      -4.759   0.378  -0.026  1.00  0.00           H  
HETATM   20  H11 UNL     1      -3.258   0.985   0.693  1.00  0.00           H  
HETATM   21  H12 UNL     1      -3.661  -0.732   0.942  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3   13   14
CONECT    3    4    4   15
CONECT    4    5   16
CONECT    5    6    6   17
CONECT    6    7   18
CONECT    7    8    9    9
CONECT    8   19   20   21
END
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SMILES for HMDB0032446 (trans, trans-3,5-Octadien-2-one)

CC\C=C\C=C\C(C)=O
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INCHI for HMDB0032446 (trans, trans-3,5-Octadien-2-one)

InChI=1S/C8H12O/c1-3-4-5-6-7-8(2)9/h4-7H,3H2,1-2H3/b5-4+,7-6+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(e)-3,(e)-5-Octadien-2-oneHMDB
(e,e)-3,5-Octadien-2-oneHMDB
(e,e)-Octa-3,5-dien-2-oneHMDB
3,5-(e,e)-Octadien-2-oneHMDB
3,5-Octadien-2-one (e,e)HMDB
Octa-3(e),5(e)-dien-2-oneHMDB
trans,trans-3,5-Octadien-2-oneHMDB
trans-3,trans-5-Octadien-2-oneHMDB
Chemical FormulaC8H12O
Average Molecular Weight124.1803
Monoisotopic Molecular Weight124.088815006
IUPAC Name(3E,5E)-octa-3,5-dien-2-one
Traditional Name(3E,5E)-octa-3,5-dien-2-one
CAS Registry Number30086-02-3
SMILES
CC\C=C\C=C\C(C)=O
InChI Identifier
InChI=1S/C8H12O/c1-3-4-5-6-7-8(2)9/h4-7H,3H2,1-2H3/b5-4+,7-6+
InChI KeyLWRKMRFJEUFXIB-YTXTXJHMSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as enones. Enones are compounds containing the enone functional group, with the structure RC(=O)CR'.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentEnones
Alternative Parents
Substituents
  • Enone
  • Acryloyl-group
  • Ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
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 Locations
  • Cytoplasm
  • Extracellular
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 IDFDB009955
KNApSAcK IDC00052668
Chemspider ID4509692
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5352876
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 References
  1. (). EAFUS: Everything Added to Food in the United States.. .