Showing metabocard for 7,10-Hexadecadienoic acid (BMDB0000480)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 22:31:22 UTC
Update Date2020-03-13 16:21:30 UTC
BMDB IDBMDB0000480
Secondary Accession Numbers
  • BMDB00480
Metabolite Identification
Common Name7,10-Hexadecadienoic acid
Description7,10-hexadecadienoic acid belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. 7,10-hexadecadienoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
7,10-HexadecadienoateGenerator
Chemical FormulaC16H28O2
Average Molecular Weight252.398
Monoisotopic Molecular Weight252.208930142
IUPAC Name(7E,10E)-hexadeca-7,10-dienoic acid
Traditional Name7,10-hexadecadienoic acid
CAS Registry NumberNot Available
SMILES
[H]\C(CCCCC)=C(\[H])C\C([H])=C(/[H])CCCCCC(O)=O
InChI Identifier
InChI=1S/C16H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h6-7,9-10H,2-5,8,11-15H2,1H3,(H,17,18)/b7-6+,10-9+
InChI KeyWPJGPAAPSBVXNU-AVQMFFATSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentLong-chain fatty acids
Alternative Parents
Substituents
  • Long-chain fatty acid
  • Unsaturated fatty acid
  • Straight chain fatty acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
OriginNot Available
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP6.23ALOGPS
logP5.53ChemAxon
logS-5.6ALOGPS
pKa (Strongest Acidic)4.96ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity79.32 m³·mol⁻¹ChemAxon
Polarizability31.24 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0090000000-05769e9022511fa4a57aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0acc-6980000000-79a898f2abe2db53d004View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9700000000-d349dab4597316bdabaaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0090000000-101b1f2a083eac50d3d7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0zgi-0090000000-21ebd490f19df758cd1dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9320000000-69bc9ee2cd3db4847b1bView in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDNot Available
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 Compound13932171
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceMyagkova, G. I.; Novozhilov, A. V.; Bainova, M. S.; Bazilevskaya, G. I.; Yakimenko, S. M.; Preobrazhenskii, N. A. Synthesis of aliphatic acids. XXIII. New process for synthesizing linoleic acid and substituted linoleic acids. Biol. Aktiv. Soedin. (1968), 3-6.
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available