Showing metabocard for TG(14:1(9Z)/20:0/20:2(11Z,14Z))[iso6] (BMDB0063262)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2018-08-29 17:19:07 UTC
Update Date2020-06-04 20:30:51 UTC
BMDB IDBMDB0063262
Secondary Accession Numbers
  • BMDB63262
Metabolite Identification
Common NameTG(14:1(9Z)/20:0/20:2(11Z,14Z))[iso6]
DescriptionTG(14:1(9Z)/20:0/20:2(11Z,14Z))[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(14:1(9Z)/20:0/20:2(11Z,14Z))[iso6] is considered to be a triradylglycerol lipid molecule. TG(14:1(9Z)/20:0/20:2(11Z,14Z))[iso6] is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(9Z-Tetradecenoyl)-2-eicosanoyl-3-(11Z,14Z-eicosadienoyl)-glycerolHMDB
1-Myristoleoyl-2-arachidonyl-3-eicosadienoyl-glycerolHMDB
TAG(14:1/20:0/20:2)HMDB
TAG(14:1/20:0/20:2n6)HMDB
TAG(14:1/20:0/20:2W6)HMDB
TAG(54:3)HMDB
TG(14:1/20:0/20:2)HMDB
TG(14:1/20:0/20:2n6)HMDB
TG(14:1/20:0/20:2W6)HMDB
TG(54:3)HMDB
Tracylglycerol(14:1/20:0/20:2)HMDB
Tracylglycerol(14:1/20:0/20:2n6)HMDB
Tracylglycerol(14:1/20:0/20:2W6)HMDB
Tracylglycerol(54:3)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
1-Myristoleoyl-2-arachidoyl-3-eicosadienoyl-glycerolHMDB
TG(14:1n5/20:0/20:2n6)HMDB
TG(14:1W5/20:0/20:2W6)HMDB
Tag(14:1(9Z)/20:0/20:2(11Z,14Z))HMDB
Tag(14:1n5/20:0/20:2n6)HMDB
Tag(14:1W5/20:0/20:2W6)HMDB
Triacylglycerol(14:1(9Z)/20:0/20:2(11Z,14Z))HMDB
Triacylglycerol(14:1/20:0/20:2)HMDB
Triacylglycerol(14:1n5/20:0/20:2n6)HMDB
Triacylglycerol(14:1W5/20:0/20:2W6)HMDB
Triacylglycerol(54:3)HMDB
TG(14:1(9Z)/20:0/20:2(11Z,14Z))HMDB
TG(14:1(9Z)/20:0/20:2n6)Lipid Annotator
Chemical FormulaC57H104O6
Average Molecular Weight885.453
Monoisotopic Molecular Weight884.783291069
IUPAC Name(2R)-2-(icosanoyloxy)-3-[(9Z)-tetradec-9-enoyloxy]propyl (11Z,14Z)-icosa-11,14-dienoate
Traditional Name(2R)-2-(icosanoyloxy)-3-[(9Z)-tetradec-9-enoyloxy]propyl (11Z,14Z)-icosa-11,14-dienoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)(COC(=O)CCCCCCC\C=C/CCCC)OC(=O)CCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-31-29-27-25-23-20-17-14-11-8-5-2/h15-16,18-19,24,26,54H,4-14,17,20-23,25,27-53H2,1-3H3/b18-15-,19-16-,26-24-/t54-/m0/s1
InChI KeyNUYRINJQOPQTKC-YXBKKIBYSA-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
OriginNot Available
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
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
logP10.83ALOGPS
logP20.51ChemAxon
logS-8.1ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count53ChemAxon
Refractivity272.25 m³·mol⁻¹ChemAxon
Polarizability117.67 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, Positivesplash10-0udi-0000000009-7ebc474373ce1c8c3388View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000000009-7ebc474373ce1c8c3388View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0amr-0000094030-3ce9ec888559890295d1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-053r-0039060060-399f7dbeb668b26f465bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0039000000-8fff22c180a04718a32cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4r-3059000000-8d3a5687d3b5cad7be23View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000000090-c3421f8aa464f3fa874bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000090-c3421f8aa464f3fa874bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-003u-0040090040-88b7477a0a10d98abe3cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000j-9350031370-3b04a5321bf648325047View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052b-8190020820-67d7712524a07f6fa4d0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0005-4594020100-eae8f9243fbbafed8adeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000000009-b51e216d371e6bc4a198View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000000009-b51e216d371e6bc4a198View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0adr-0020094030-f1a193eb26b4dacfabe9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000000009-097b30c1482aeffb7a6dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000000009-097b30c1482aeffb7a6dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-0000000009-097b30c1482aeffb7a6dView in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Milk
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
MilkDetected and Quantified164 +/- 12 uMNot SpecifiedNot Specified
Normal		 details
MilkDetected and Quantified230 +/- 16 uMNot SpecifiedNot Specified
Normal		 details
MilkDetected and Quantified738 +/- 17 uMNot SpecifiedNot Specified
Normal		 details
MilkDetected and Quantified7.6 +/- 0.2 uMNot SpecifiedNot Specified
Normal		 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0047826
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 Compound131758668
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.