Showing metabocard for 7Z,10Z-Hexadecadienoic acid (BMDB0000477)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 22:31:18 UTC
Update Date2020-04-22 15:03:46 UTC
BMDB IDBMDB0000477
Secondary Accession Numbers
  • BMDB00477
Metabolite Identification
Common Name7Z,10Z-Hexadecadienoic acid
Description7Z,10Z-Hexadecadienoic acid, also known as 7Z,10Z-hexadecadienoate or (Z,Z)-hexadeca-7,10-dienoic 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. Based on a literature review very few articles have been published on 7Z,10Z-Hexadecadienoic acid.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(Z,Z)-7,10-Hexadecadienoic acidChEBI
(Z,Z)-Hexadeca-7,10-dienoic acidChEBI
7-cis,10-cis-Hexadecadienoic acidChEBI
C16:2N-6,9ChEBI
(Z,Z)-7,10-HexadecadienoateGenerator
(Z,Z)-Hexadeca-7,10-dienoateGenerator
7-cis,10-cis-HexadecadienoateGenerator
7Z,10Z-HexadecadienoateGenerator
(7Z,10Z)-HexadecadienoateHMDB
7Z,10Z-Hexadecadienoic acidChEBI
Chemical FormulaC16H28O2
Average Molecular Weight252.3923
Monoisotopic Molecular Weight252.20893014
IUPAC Name(7Z,10Z)-hexadeca-7,10-dienoic acid
Traditional Name7Z,10Z-hexadecadienoic acid
CAS Registry Number28290-73-5
SMILES
CCCCC\C=C/C\C=C/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-HZJYTTRNSA-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
Origin
  • Endogenous
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Adiposome
  • Cell membrane
  • Cytoplasm
  • Membrane
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
Polarizability31.67 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0007-7910000000-7b6ef798284664078588View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-05g0-9630000000-4019881c64a2f6c89037View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, PositiveNot AvailableView in JSpectraViewer
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-bec20c540e3f64027411View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9700000000-ed1ece5105820ceae10cView 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
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0uei-7690000000-11a2a56977ed2a984e1aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05o1-9200000000-5749042899575d74edc6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05o4-9000000000-9378c729c4309f3d78c7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0090000000-defe05133d0afa7c26fbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ue9-1090000000-ec083e41e9e5ca5b24edView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9300000000-6690d743c0c10a9151c2View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Cytoplasm
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0000477
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022066
KNApSAcK IDNot Available
Chemspider ID13628094
KEGG Compound IDNot Available
BioCyc IDCPD-17290
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID5464
PubChem Compound13932172
PDB IDNot Available
ChEBI ID86147
References
Synthesis ReferenceBeaudoin, Adrien; Martin, Genevieve. Method of extracting lipids from marine and aquatic animal tissues. PCT Int. Appl. (2000), 58 pp. CODEN: PIXXD2 WO 2000023546 A1 20000427 CAN 132:305471 AN 2000:278070
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available