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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2022-07-09 02:04:41 UTC
Update Date2022-07-09 02:04:41 UTC
HMDB IDHMDB0340895
Secondary Accession NumbersNone
Metabolite Identification
Common Name(3Z,9Z)-hexadeca-3,9-dienedioic acid
Description(3Z,9Z)-hexadeca-3,9-dienedioic acid is a weakly acidic compound (based on its pKa).
Structure
Thumb
Synonyms
ValueSource
(3Z,9Z)-Hexadeca-3,9-dienedioateGenerator
Chemical FormulaC16H26O4
Average Molecular Weight282.38
Monoisotopic Molecular Weight282.183109317
IUPAC Name(3Z,9Z)-hexadeca-3,9-dienedioic acid
Traditional Name(3Z,9Z)-hexadeca-3,9-dienedioic acid
CAS Registry NumberNot Available
SMILES
OC(=O)CCCCC\C=C/CCCC\C=C/CC(O)=O
InChI Identifier
InChI=1S/C16H26O4/c17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)20/h1,3,10,12H,2,4-9,11,13-14H2,(H,17,18)(H,19,20)/b3-1-,12-10-
InChI KeyUFGLTCWPBUZQAI-MTUODPPYSA-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
logP3.95ALOGPS
logP4.21ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)4.57ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.6 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity80.98 m³·mol⁻¹ChemAxon
Polarizability32.61 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 - (3Z,9Z)-hexadeca-3,9-dienedioic 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 - (3Z,9Z)-hexadeca-3,9-dienedioic acid 10V, Positive-QTOFNot Available2022-08-09Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3Z,9Z)-hexadeca-3,9-dienedioic acid 20V, Positive-QTOFNot Available2022-08-09Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3Z,9Z)-hexadeca-3,9-dienedioic acid 40V, Positive-QTOFNot Available2022-08-09Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3Z,9Z)-hexadeca-3,9-dienedioic acid 10V, Negative-QTOFNot Available2022-08-09Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3Z,9Z)-hexadeca-3,9-dienedioic acid 20V, Negative-QTOFNot Available2022-08-09Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3Z,9Z)-hexadeca-3,9-dienedioic 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