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Showing metabocard for 3-hydroxyocta-2,6-dienoic acid (HMDB0340995)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2022-07-09 02:38:53 UTC
Update Date2022-07-09 02:38:53 UTC
HMDB IDHMDB0340995
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-hydroxyocta-2,6-dienoic acid
DescriptionIn humans, 3-hydroxyocta-2,6-dienoic acid is involved in the acylcarnitine 3-hydroxyocta-2,6-dienoylcarnitine pathway. 3-hydroxyocta-2,6-dienoic 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 a significant number of articles have been published on 3-hydroxyocta-2,6-dienoic acid.
Structure
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MOLSDFPDBSMILESInChI

MOL for HMDB0340995 (3-hydroxyocta-2,6-dienoic acid)


  Mrv1652304102105102D          

 11 10  0  0  0  0            999 V2000
    4.5375    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    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    2.1434    0.0000 O   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  2  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  4  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  4  0  0  0
M  END
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3D MOL for HMDB0340995 (3-hydroxyocta-2,6-dienoic acid)

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3D SDF for HMDB0340995 (3-hydroxyocta-2,6-dienoic acid)

  Mrv1652304102105102D          

 11 10  0  0  0  0            999 V2000
    4.5375    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    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    2.1434    0.0000 O   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  2  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  4  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  4  0  0  0
M  END
> <DATABASE_ID>
HMDB0340995

> <DATABASE_NAME>
hmdb

> <SMILES>
CC=CCCC(O)=CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H12O3/c1-2-3-4-5-7(9)6-8(10)11/h2-3,6,9H,4-5H2,1H3,(H,10,11)

> <INCHI_KEY>
IBFLTTWDALBTDP-UHFFFAOYSA-N

> <FORMULA>
C8H12O3

> <MOLECULAR_WEIGHT>
156.181

> <EXACT_MASS>
156.078644246

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
16.365524943230213

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxyocta-2,6-dienoic acid

> <ALOGPS_LOGP>
1.28

> <JCHEM_LOGP>
1.5091809316666667

> <ALOGPS_LOGS>
-1.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.300550997908223

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.753817949050436

> <JCHEM_PKA_STRONGEST_BASIC>
-6.061404661647786

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
44.5318

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.48e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxyocta-2,6-dienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for HMDB0340995 (3-hydroxyocta-2,6-dienoic acid)
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PDB for HMDB0340995 (3-hydroxyocta-2,6-dienoic 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       8.470   4.001   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.160   5.335   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.850   4.001   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  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    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END

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3D PDB for HMDB0340995 (3-hydroxyocta-2,6-dienoic acid)
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SMILES for HMDB0340995 (3-hydroxyocta-2,6-dienoic acid)
CC=CCCC(O)=CC(O)=O
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INCHI for HMDB0340995 (3-hydroxyocta-2,6-dienoic acid)
InChI=1S/C8H12O3/c1-2-3-4-5-7(9)6-8(10)11/h2-3,6,9H,4-5H2,1H3,(H,10,11)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3-Hydroxyocta-2,6-dienoateGenerator
Chemical FormulaC8H12O3
Average Molecular Weight156.181
Monoisotopic Molecular Weight156.078644246
IUPAC Name3-hydroxyocta-2,6-dienoic acid
Traditional Name3-hydroxyocta-2,6-dienoic acid
CAS Registry NumberNot Available
SMILES
CC=CCCC(O)=CC(O)=O
InChI Identifier
InChI=1S/C8H12O3/c1-2-3-4-5-7(9)6-8(10)11/h2-3,6,9H,4-5H2,1H3,(H,10,11)
InChI KeyIBFLTTWDALBTDP-UHFFFAOYSA-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
logP1.28ALOGPS
logP1.51ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)4.75ChemAxon
pKa (Strongest Basic)-6.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity44.53 m³·mol⁻¹ChemAxon
Polarizability16.37 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
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 - 3-hydroxyocta-2,6-dienoic acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2022-08-08Wishart LabView Spectrum
MS/MS Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-hydroxyocta-2,6-dienoic acid  10V, Positive-QTOFNot Available2022-08-09Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-hydroxyocta-2,6-dienoic acid  20V, Positive-QTOFNot Available2022-08-09Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-hydroxyocta-2,6-dienoic acid  40V, Positive-QTOFNot Available2022-08-09Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-hydroxyocta-2,6-dienoic acid  10V, Negative-QTOFNot Available2022-08-09Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-hydroxyocta-2,6-dienoic acid  20V, Negative-QTOFNot Available2022-08-09Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-hydroxyocta-2,6-dienoic 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