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Showing metabocard for 3-hydroxytetradeca-5,8,11-trienoic acid (HMDB0340835)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2022-07-09 01:44:11 UTC
Update Date2022-07-09 01:44:11 UTC
HMDB IDHMDB0340835
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-hydroxytetradeca-5,8,11-trienoic acid
Description3-hydroxytetradeca-5,8,11-trienoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for HMDB0340835 (3-hydroxytetradeca-5,8,11-trienoic acid)


  Mrv1652304102102172D          

 17 16  0  0  0  0            999 V2000
   -1.6204    4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    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
    1.2375   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   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
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
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3D MOL for HMDB0340835 (3-hydroxytetradeca-5,8,11-trienoic acid)

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3D SDF for HMDB0340835 (3-hydroxytetradeca-5,8,11-trienoic acid)

  Mrv1652304102102172D          

 17 16  0  0  0  0            999 V2000
   -1.6204    4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    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
    1.2375   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   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
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0340835

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H22O3/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17/h3-4,6-7,9-10,13,15H,2,5,8,11-12H2,1H3,(H,16,17)

> <INCHI_KEY>
OHYCXWMLDBCCPI-UHFFFAOYSA-N

> <FORMULA>
C14H22O3

> <MOLECULAR_WEIGHT>
238.327

> <EXACT_MASS>
238.156894568

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
27.638656748336174

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-hydroxytetradeca-5,8,11-trienoic acid

> <ALOGPS_LOGP>
3.74

> <JCHEM_LOGP>
3.0508694106666665

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.232858957630498

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.548106118066352

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8229030501152668

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
72.7469

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxytetradeca-5,8,11-trienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for HMDB0340835 (3-hydroxytetradeca-5,8,11-trienoic acid)
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PDB for HMDB0340835 (3-hydroxytetradeca-5,8,11-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  C   UNK     0      -3.025   9.034   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.358   8.264   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.358   6.724   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.692   5.954   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.692   4.414   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.358   3.644   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.358   2.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.025   1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.691   2.104   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.310  -0.206   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.311   2.104   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       4.977  -0.206   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    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

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3D PDB for HMDB0340835 (3-hydroxytetradeca-5,8,11-trienoic acid)
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SMILES for HMDB0340835 (3-hydroxytetradeca-5,8,11-trienoic acid)
CCC=CCC=CCC=CCC(O)CC(O)=O
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INCHI for HMDB0340835 (3-hydroxytetradeca-5,8,11-trienoic acid)
InChI=1S/C14H22O3/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17/h3-4,6-7,9-10,13,15H,2,5,8,11-12H2,1H3,(H,16,17)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3-Hydroxytetradeca-5,8,11-trienoateGenerator
Chemical FormulaC14H22O3
Average Molecular Weight238.327
Monoisotopic Molecular Weight238.156894568
IUPAC Name3-hydroxytetradeca-5,8,11-trienoic acid
Traditional Name3-hydroxytetradeca-5,8,11-trienoic acid
CAS Registry NumberNot Available
SMILES
CCC=CCC=CCC=CCC(O)CC(O)=O
InChI Identifier
InChI=1S/C14H22O3/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17/h3-4,6-7,9-10,13,15H,2,5,8,11-12H2,1H3,(H,16,17)
InChI KeyOHYCXWMLDBCCPI-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
logP3.74ALOGPS
logP3.05ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)4.55ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity72.75 m³·mol⁻¹ChemAxon
Polarizability27.64 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties
Predicted Kovats Retention Indices
Not Available
Spectra
GC-MS Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-hydroxytetradeca-5,8,11-trienoic acid GC-MS (TMS_2_1) - 70eV, PositiveNot Available2022-08-08Wishart LabView Spectrum
MS/MS Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-hydroxytetradeca-5,8,11-trienoic acid  10V, Positive-QTOFNot Available2022-08-10Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-hydroxytetradeca-5,8,11-trienoic acid  20V, Positive-QTOFNot Available2022-08-10Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-hydroxytetradeca-5,8,11-trienoic acid  40V, Positive-QTOFNot Available2022-08-10Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-hydroxytetradeca-5,8,11-trienoic acid  10V, Negative-QTOFNot Available2022-08-10Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-hydroxytetradeca-5,8,11-trienoic acid  20V, Negative-QTOFNot Available2022-08-10Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-hydroxytetradeca-5,8,11-trienoic acid  40V, Negative-QTOFNot Available2022-08-10Wishart 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 Compound54151332  
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