Showing metabocard for TG(14:0/14:1(9Z)/20:1(11Z))[iso6] (BMDB0063069)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2018-08-29 17:16:16 UTC
Update Date2020-06-04 20:33:04 UTC
BMDB IDBMDB0063069
Secondary Accession Numbers
  • BMDB63069
Metabolite Identification
Common NameTG(14:0/14:1(9Z)/20:1(11Z))[iso6]
DescriptionTG(14:0/14:1(9Z)/20:1(11Z))[iso6] 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. Thus, TG(14:0/14:1(9Z)/20:1(11Z))[iso6] is considered to be a triradylglycerol lipid molecule. TG(14:0/14:1(9Z)/20:1(11Z))[iso6] is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Myristoyl-2-myristoleoyl-3-eicosenoyl-glycerolHMDB
1-Tetradecanoyl-2-(9Z-tetradecenoyl)-3-(11-eicosenoyl)-glycerolHMDB
TAG(14:0/14:1/20:1)HMDB
TAG(48:2)HMDB
TG(14:0/14:1/20:1)HMDB
TG(48:2)HMDB
Tracylglycerol(14:0/14:1/20:1)HMDB
Tracylglycerol(48:2)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(14:0/14:1(9Z)/20:1(11Z))Lipid Annotator
Chemical FormulaC51H94O6
Average Molecular Weight803.307
Monoisotopic Molecular Weight802.705040747
IUPAC Name(2S)-2-[(9Z)-tetradec-9-enoyloxy]-3-(tetradecanoyloxy)propyl (11Z)-icos-11-enoate
Traditional Name(2S)-2-[(9Z)-tetradec-9-enoyloxy]-3-(tetradecanoyloxy)propyl (11Z)-icos-11-enoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCC)(COC(=O)CCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCC
InChI Identifier
InChI=1S/C51H94O6/c1-4-7-10-13-16-19-22-23-24-25-26-27-30-32-35-38-41-44-50(53)56-47-48(57-51(54)45-42-39-36-33-29-21-18-15-12-9-6-3)46-55-49(52)43-40-37-34-31-28-20-17-14-11-8-5-2/h15,18,23-24,48H,4-14,16-17,19-22,25-47H2,1-3H3/b18-15-,24-23-/t48-/m0/s1
InChI KeyCONMOUURRLRVRA-BTQICEKWSA-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
  • 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 and Quantified
Origin
  • Endogenous
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Adiposome
  • Cell membrane
  • Membrane
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP10.67ALOGPS
logP18.2ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count48ChemAxon
Refractivity243.52 m³·mol⁻¹ChemAxon
Polarizability106.33 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, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000000090-1a2c7f604b4e2f3779beView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000090-1a2c7f604b4e2f3779beView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004l-0000490030-c56c37eba6baaf0fd8c9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a6u-0093020010-251555ea41ef98e2e56aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a6r-0093010000-8c93fef56371a9d83598View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6r-2193000000-c5a1d842d26aabc0e12fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000000090-13192ff05e7cb7e0e213View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000090-13192ff05e7cb7e0e213View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-0000000090-13192ff05e7cb7e0e213View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ufr-5220250590-8a8fa1e58565e4d7401dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-7040122900-3b9b16d5f6e58cbeb7ffView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4j-3194012000-0ae564a3132136104273View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0ufr-0093160070-792d03dc652e1f0c0760View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-1029-0092000000-aaffc05589f891cc2476View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pdi-1193000000-2f152d07a7a2fc4be952View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000000090-9450e85f6fd08a5bddb1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000090-9450e85f6fd08a5bddb1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004l-0020490030-976db8bb9ffaad32cc52View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000000090-d007c816adbfb2fac0c8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000000090-d007c816adbfb2fac0c8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05o0-0004090040-0efc81a680104bac80a2View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen Locations
  • Milk
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
MilkDetected and Quantified296 +/- 15 uMNot SpecifiedNot Specified
Normal		 details
MilkDetected and Quantified439 +/- 14 uMNot SpecifiedNot Specified
Normal		 details
MilkDetected and Quantified1355 +/- 13 uMNot SpecifiedNot Specified
Normal		 details
MilkDetected and Quantified11 +/- 1 uMNot SpecifiedNot Specified
Normal		 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0042282
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 Compound131753424
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. A. Foroutan et al. (2019). A. Foroutan et al. The Chemical Composition of Commercial Cow's Milk (in preparation). Journal of Agricultural and Food Chemistry.