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Showing metabocard for (4E,6E)-undeca-4,6,9-trienoic acid (HMDB0340641)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2022-07-09 00:38:46 UTC
Update Date2022-07-09 00:38:46 UTC
HMDB IDHMDB0340641
Secondary Accession NumbersNone
Metabolite Identification
Common Name(4E,6E)-undeca-4,6,9-trienoic acid
DescriptionIn humans, (4E,6E)-undeca-4,6,9-trienoic acid is involved in the acylcarnitine (4e,6e)-undeca-4,6,9-trienoylcarnitine pathway (4E,6E)-undeca-4,6,9-trienoic acid is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review very few articles have been published on (4E,6E)-undeca-4,6,9-trienoic acid.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for HMDB0340641 ((4E,6E)-undeca-4,6,9-trienoic acid)


  Mrv1652304102100552D          

 13 12  0  0  0  0            999 V2000
    6.1875   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  4  0  0  0
M  END
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3D MOL for HMDB0340641 ((4E,6E)-undeca-4,6,9-trienoic acid)

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3D SDF for HMDB0340641 ((4E,6E)-undeca-4,6,9-trienoic acid)

  Mrv1652304102100552D          

 13 12  0  0  0  0            999 V2000
    6.1875   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  4  0  0  0
M  END
> <DATABASE_ID>
HMDB0340641

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H16O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-3,5-8H,4,9-10H2,1H3,(H,12,13)/b3-2?,6-5+,8-7+

> <INCHI_KEY>
KMVQZURLSWYZII-METVXYPASA-N

> <FORMULA>
C11H16O2

> <MOLECULAR_WEIGHT>
180.247

> <EXACT_MASS>
180.115029755

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
21.53897887917042

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4E,6E)-undeca-4,6,9-trienoic acid

> <ALOGPS_LOGP>
3.73

> <JCHEM_LOGP>
2.947974482666666

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.852862463823265

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
57.4284

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4E,6E)-undeca-4,6,9-trienoic acid

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for HMDB0340641 ((4E,6E)-undeca-4,6,9-trienoic acid)
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PDB for HMDB0340641 ((4E,6E)-undeca-4,6,9-trienoic acid)
HEADER    PROTEIN                                 10-APR-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-APR-21         0                                  
HETATM    1  O   UNK     0      11.550  -4.001   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      10.780  -2.667   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      11.550  -1.334   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       9.240  -2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.470  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.930  -1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.160   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.620   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

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3D PDB for HMDB0340641 ((4E,6E)-undeca-4,6,9-trienoic acid)
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SMILES for HMDB0340641 ((4E,6E)-undeca-4,6,9-trienoic acid)
CC=CC\C=C\C=C\CCC(O)=O
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INCHI for HMDB0340641 ((4E,6E)-undeca-4,6,9-trienoic acid)
InChI=1S/C11H16O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-3,5-8H,4,9-10H2,1H3,(H,12,13)/b3-2?,6-5+,8-7+
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Synonyms
ValueSource
(4E,6E)-Undeca-4,6,9-trienoateGenerator
Chemical FormulaC11H16O2
Average Molecular Weight180.247
Monoisotopic Molecular Weight180.115029755
IUPAC Name(4E,6E)-undeca-4,6,9-trienoic acid
Traditional Name(4E,6E)-undeca-4,6,9-trienoic acid
CAS Registry NumberNot Available
SMILES
CC=CC\C=C\C=C\CCC(O)=O
InChI Identifier
InChI=1S/C11H16O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-3,5-8H,4,9-10H2,1H3,(H,12,13)/b3-2?,6-5+,8-7+
InChI KeyKMVQZURLSWYZII-METVXYPASA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
Physiological effectNot Available
DispositionNot Available
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
logP3.73ALOGPS
logP2.95ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)4.85ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity57.43 m³·mol⁻¹ChemAxon
Polarizability21.54 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties
Predicted Retention Times 
Not Available
Predicted Kovats Retention Indices
Not Available
Spectra
GC-MS Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (4E,6E)-undeca-4,6,9-trienoic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2022-08-08Wishart LabView Spectrum
MS/MS Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (4E,6E)-undeca-4,6,9-trienoic acid  10V, Positive-QTOFNot Available2022-08-09Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (4E,6E)-undeca-4,6,9-trienoic acid  20V, Positive-QTOFNot Available2022-08-09Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (4E,6E)-undeca-4,6,9-trienoic acid  40V, Positive-QTOFNot Available2022-08-09Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (4E,6E)-undeca-4,6,9-trienoic acid  10V, Negative-QTOFNot Available2022-08-09Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (4E,6E)-undeca-4,6,9-trienoic acid  20V, Negative-QTOFNot Available2022-08-09Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (4E,6E)-undeca-4,6,9-trienoic acid  40V, Negative-QTOFNot Available2022-08-09Wishart 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 IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
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