Showing metabocard for TG(15:0/18:1(9Z)/20:2(11Z,14Z))[iso6] (BMDB0063323)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2018-08-29 17:20:01 UTC
Update Date2020-06-04 20:20:55 UTC
BMDB IDBMDB0063323
Secondary Accession Numbers
  • BMDB63323
Metabolite Identification
Common NameTG(15:0/18:1(9Z)/20:2(11Z,14Z))[iso6]
DescriptionTG(15:0/18:1(9Z)/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(15:0/18:1(9Z)/20:2(11Z,14Z))[iso6] is considered to be a triradylglycerol lipid molecule. TG(15:0/18:1(9Z)/20:2(11Z,14Z))[iso6] is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Pentadecanoyl-2-(9Z-octadecenoyl)-3-(11Z,14Z-eicosadienoyl)-glycerolHMDB
1-Pentadecanoyl-2-oleoyl-3-eicosadienoyl-glycerolHMDB
TAG(15:0/18:1/20:2)HMDB
TAG(15:0/18:1/20:2n6)HMDB
TAG(15:0/18:1/20:2W6)HMDB
TAG(53:3)HMDB
TG(15:0/18:1/20:2)HMDB
TG(15:0/18:1/20:2n6)HMDB
TG(15:0/18:1/20:2W6)HMDB
TG(53:3)HMDB
Tracylglycerol(15:0/18:1/20:2)HMDB
Tracylglycerol(15:0/18:1/20:2n6)HMDB
Tracylglycerol(15:0/18:1/20:2W6)HMDB
Tracylglycerol(53:3)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(15:0/18:1n9/20:2n6)HMDB
TG(15:0/18:1W9/20:2W6)HMDB
Tag(15:0/18:1(9Z)/20:2(11Z,14Z))HMDB
Tag(15:0/18:1n9/20:2n6)HMDB
Tag(15:0/18:1W9/20:2W6)HMDB
Triacylglycerol(15:0/18:1(9Z)/20:2(11Z,14Z))HMDB
Triacylglycerol(15:0/18:1/20:2)HMDB
Triacylglycerol(15:0/18:1n9/20:2n6)HMDB
Triacylglycerol(15:0/18:1W9/20:2W6)HMDB
Triacylglycerol(53:3)HMDB
TG(15:0/18:1(9Z)/20:2(11Z,14Z))HMDB
TG(15:0/18:1(9Z)/20:2n6)Lipid Annotator
Chemical FormulaC56H102O6
Average Molecular Weight871.426
Monoisotopic Molecular Weight870.767641004
IUPAC Name(2S)-2-[(9Z)-octadec-9-enoyloxy]-3-(pentadecanoyloxy)propyl (11Z,14Z)-icosa-11,14-dienoate
Traditional Name(2S)-2-[(9Z)-octadec-9-enoyloxy]-3-(pentadecanoyloxy)propyl (11Z,14Z)-icosa-11,14-dienoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCC)(COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC
InChI Identifier
InChI=1S/C56H102O6/c1-4-7-10-13-16-19-22-25-27-28-30-31-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-24-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16,19,25-27,29,53H,4-15,17-18,20-24,28,30-52H2,1-3H3/b19-16-,27-25-,29-26-/t53-/m0/s1
InChI KeyANIZQXYZMABPHZ-SNRVFDCWSA-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
logP10.81ALOGPS
logP20.06ChemAxon
logS-8.1ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count52ChemAxon
Refractivity267.65 m³·mol⁻¹ChemAxon
Polarizability115.53 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-0000000090-d94538451f823a694cbfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000000090-d94538451f823a694cbfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01y9-0000094030-1d0e7b0a07608d5c3621View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0abl-0092010010-7997885a4e7b81a902a6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0abl-0094000000-7ec58d8de70132d6f6aaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-2092000000-86d9afc1cd656b74bee2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000000090-6d2b3e2f9cec284401b0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000090-6d2b3e2f9cec284401b0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-0000000090-6d2b3e2f9cec284401b0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000000090-95a70bce940198e3eb0bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000000090-95a70bce940198e3eb0bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-020i-0020094030-792d5050563649719406View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-3350041390-575a7ea830ffb7436123View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-066u-9070001430-5ccad0de24a17759922bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-3789030200-a83dc9512083a4cb4ee4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000000090-2ed6501835d1a0c9eb52View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000090-2ed6501835d1a0c9eb52View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01ao-0009099090-34324533603bcdf41ea5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0085053090-311f834b34aeb5a7e3c0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0069010000-27e6a0e8b80189182d2aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-2097000000-ca8b1e938c8b7b596a5fView in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Milk
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
MilkDetected and Quantified12.4 +/- 0.4 uMNot SpecifiedNot Specified
Normal		 details
MilkDetected and Quantified24 +/- 4 uMNot SpecifiedNot Specified
Normal		 details
MilkDetected and Quantified117 +/- 5 uMNot SpecifiedNot Specified
Normal		 details
MilkDetected and Quantified0.58 +/- 0.02 uMNot SpecifiedNot Specified
Normal		 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0043266
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 Compound131754389
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.