Hmdb loader

Showing metabocard for (6Z,8E)-3-hydroxydeca-6,8-dienoic acid (HMDB0340559)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2022-07-09 00:11:55 UTC
Update Date2022-07-09 00:11:55 UTC
HMDB IDHMDB0340559
Secondary Accession NumbersNone
Metabolite Identification
Common Name(6Z,8E)-3-hydroxydeca-6,8-dienoic acid
DescriptionSCHEMBL13156318 belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain. SCHEMBL13156318 is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for HMDB0340559 ((6Z,8E)-3-hydroxydeca-6,8-dienoic acid)


  Mrv1652304102100272D          

 13 12  0  0  0  0            999 V2000
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  1 12  2  0  0  0  0
  1 13  1  0  0  0  0
M  END
Download

3D MOL for HMDB0340559 ((6Z,8E)-3-hydroxydeca-6,8-dienoic acid)

Download
3D SDF for HMDB0340559 ((6Z,8E)-3-hydroxydeca-6,8-dienoic acid)

  Mrv1652304102100272D          

 13 12  0  0  0  0            999 V2000
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  1 12  2  0  0  0  0
  1 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0340559

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O3/c1-2-3-4-5-6-7-9(11)8-10(12)13/h2-5,9,11H,6-8H2,1H3,(H,12,13)/b3-2+,5-4-

> <INCHI_KEY>
QVDGMBQYMWJMHA-IAROGAJJSA-N

> <FORMULA>
C10H16O3

> <MOLECULAR_WEIGHT>
184.235

> <EXACT_MASS>
184.109944375

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
20.339273662501753

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6Z,8E)-3-hydroxydeca-6,8-dienoic acid

> <ALOGPS_LOGP>
1.78

> <JCHEM_LOGP>
1.634516407333333

> <ALOGPS_LOGS>
-1.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.278096640865066

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.548260110544519

> <JCHEM_PKA_STRONGEST_BASIC>
-2.803136432405206

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
53.2263

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6Z,8E)-3-hydroxydeca-6,8-dienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for HMDB0340559 ((6Z,8E)-3-hydroxydeca-6,8-dienoic acid)
Download
PDB for HMDB0340559 ((6Z,8E)-3-hydroxydeca-6,8-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  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.954  -3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.287  -2.667   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       7.287  -1.127   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       8.621  -3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.955  -2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.288  -3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.622  -2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.622  -1.127   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.956  -0.357   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.956   1.183   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.286  -3.437   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       4.620  -1.127   0.000  0.00  0.00           O+0
CONECT    1    2   12   13                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    1                                                            
CONECT   13    1                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

Download
3D PDB for HMDB0340559 ((6Z,8E)-3-hydroxydeca-6,8-dienoic acid)
Download
SMILES for HMDB0340559 ((6Z,8E)-3-hydroxydeca-6,8-dienoic acid)
C\C=C\C=C/CCC(O)CC(O)=O
Download
INCHI for HMDB0340559 ((6Z,8E)-3-hydroxydeca-6,8-dienoic acid)
InChI=1S/C10H16O3/c1-2-3-4-5-6-7-9(11)8-10(12)13/h2-5,9,11H,6-8H2,1H3,(H,12,13)/b3-2+,5-4-
Download
View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC10H16O3
Average Molecular Weight184.235
Monoisotopic Molecular Weight184.109944375
IUPAC Name(6Z,8E)-3-hydroxydeca-6,8-dienoic acid
Traditional Name(6Z,8E)-3-hydroxydeca-6,8-dienoic acid
CAS Registry NumberNot Available
SMILES
C\C=C\C=C/CCC(O)CC(O)=O
InChI Identifier
InChI=1S/C10H16O3/c1-2-3-4-5-6-7-9(11)8-10(12)13/h2-5,9,11H,6-8H2,1H3,(H,12,13)/b3-2+,5-4-
InChI KeyQVDGMBQYMWJMHA-IAROGAJJSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassHydroxy acids and derivatives  
Sub ClassMedium-chain hydroxy acids and derivatives  
Direct ParentMedium-chain hydroxy acids and derivatives  
Alternative Parents
Substituents
  • Medium-chain hydroxy acid
    • 

  • Medium-chain fatty acid
    • 

  • Beta-hydroxy acid
    • 

  • Hydroxy fatty acid
    • 

  • Fatty acyl
    • 

  • Fatty acid
    • 

  • Unsaturated fatty acid
    • 

  • Secondary alcohol
    • 

  • Carboxylic acid derivative
    • 

  • Carboxylic acid
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Organic oxide
    • 

  • Alcohol
    • 

  • Carbonyl group
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxygen compound
    • 

  • Organooxygen compound
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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
logP1.78ALOGPS
logP1.63ChemAxon
logS-1.8ALOGPS
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 Count6ChemAxon
Refractivity53.23 m³·mol⁻¹ChemAxon
Polarizability20.34 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 - (6Z,8E)-3-hydroxydeca-6,8-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 - (6Z,8E)-3-hydroxydeca-6,8-dienoic acid  10V, Positive-QTOFNot Available2022-08-09Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (6Z,8E)-3-hydroxydeca-6,8-dienoic acid  20V, Positive-QTOFNot Available2022-08-09Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (6Z,8E)-3-hydroxydeca-6,8-dienoic acid  40V, Positive-QTOFNot Available2022-08-09Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (6Z,8E)-3-hydroxydeca-6,8-dienoic acid  10V, Negative-QTOFNot Available2022-08-09Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (6Z,8E)-3-hydroxydeca-6,8-dienoic acid  20V, Negative-QTOFNot Available2022-08-09Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (6Z,8E)-3-hydroxydeca-6,8-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 Compound89025060  
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