Showing metabocard for TG(14:1(9Z)/14:0/18:3(9Z,12Z,15Z)) (BMDB0062489)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2018-07-17 17:43:17 UTC
Update Date2020-04-22 15:52:39 UTC
BMDB IDBMDB0062489
Secondary Accession Numbers
  • BMDB62489
Metabolite Identification
Common NameTG(14:1(9Z)/14:0/18:3(9Z,12Z,15Z))
DescriptionTG(14:1(9Z)/14:0/18:3(9Z,12Z,15Z)), also known as tag(14:1/14:0/18:3) or tag(46:4), belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages. TG(14:1(9Z)/14:0/18:3(9Z,12Z,15Z)) is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(9Z-Tetradecenoyl)-2-tetradecanoyl-3-(9Z,12Z,15Z-octadeatrienoyl)-glycerolHMDB
1-Myristoleoyl-2-myristoyl-3-a-linolenoyl-glycerolHMDB
TAG(14:1/14:0/18:3)HMDB
TAG(46:4)HMDB
TG(14:1/14:0/18:3)HMDB
TG(46:4)HMDB
Tracylglycerol(14:1/14:0/18:3)HMDB
Tracylglycerol(46:4)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(14:1(9Z)/14:0/18:3(9Z,12Z,15Z))Lipid Annotator
Chemical FormulaC49H86O6
Average Molecular Weight771.221
Monoisotopic Molecular Weight770.642440489
IUPAC Name(2S)-3-[(9Z)-tetradec-9-enoyloxy]-2-(tetradecanoyloxy)propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
Traditional Name(2S)-3-[(9Z)-tetradec-9-enoyloxy]-2-(tetradecanoyloxy)propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCC\C=C/CCCC)(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCC
InChI Identifier
InChI=1S/C49H86O6/c1-4-7-10-13-16-19-22-23-24-25-28-30-33-36-39-42-48(51)54-45-46(55-49(52)43-40-37-34-31-27-21-18-15-12-9-6-3)44-53-47(50)41-38-35-32-29-26-20-17-14-11-8-5-2/h7,10,14,16-17,19,23-24,46H,4-6,8-9,11-13,15,18,20-22,25-45H2,1-3H3/b10-7-,17-14-,19-16-,24-23-/t46-/m0/s1
InChI KeyHXZOAMZGAUDRLR-ZUMUJTSCSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassTriradylcglycerols
Direct ParentTriacylglycerols
Alternative Parents
Substituents
  • Triacyl-sn-glycerol
  • Octadecanoid
  • Tricarboxylic acid or derivatives
  • Fatty acid ester
  • Fatty acyl
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
StatusDetected but not Quantified
Origin
  • Endogenous
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Adiposome
  • Cell membrane
  • Membrane
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP16.59Extrapolated
Predicted Properties
PropertyValueSource
logP10.47ALOGPS
logP16.59ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count44ChemAxon
Refractivity236.55 m³·mol⁻¹ChemAxon
Polarizability99.91 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-0000000900-d5cb0cfc0a0bf0cd1b32View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000000900-d5cb0cfc0a0bf0cd1b32View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0007-0000490300-d74856b565420f5935b0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a6r-0090020100-171062913982b3033f46View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-056r-0090000000-67645703e689940ceb8eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056r-1090000000-ab7314d5094f7aa158e1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-016r-0090220300-374a24e7a63bb3dfeb2eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ldi-0092000000-02bd6f400457909488eaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056r-2091000000-5ca69bad2e2d0c5f1471View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000000900-c5b8737684f8f95d6d45View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000900-c5b8737684f8f95d6d45View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-0000000900-c5b8737684f8f95d6d45View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-1120135900-aa9b94353275978a6a71View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ik9-4090106600-3110937526343d8a31c6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-2591011000-5e81504313ca0f637715View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000000900-5495092dbbeb2419291aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000000900-5495092dbbeb2419291aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0007-0020490300-86614989b4e613691747View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000000900-e3f2f9fb12e71271b1b7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000900-e3f2f9fb12e71271b1b7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uik-0040090400-3fc9db0b7815d5c5ae17View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen Locations
  • Milk
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
MilkDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0047740
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 Compound131758582
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Tang C, Zhang K, Zhan T, Zhao Q, Zhang J: Metabolic Characterization of Dairy Cows Treated with Gossypol by Blood Biochemistry and Body Fluid Untargeted Metabolome Analyses. J Agric Food Chem. 2017 Oct 25;65(42):9369-9378. doi: 10.1021/acs.jafc.7b03544. Epub 2017 Oct 17. [PubMed:28965405 ]