Showing metabocard for TG(15:0/16:1(9Z)/20:1(11Z))[iso6] (BMDB0063296)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2018-08-29 17:19:37 UTC
Update Date2020-06-04 20:26:54 UTC
BMDB IDBMDB0063296
Secondary Accession Numbers
  • BMDB63296
Metabolite Identification
Common NameTG(15:0/16:1(9Z)/20:1(11Z))[iso6]
DescriptionTG(15:0/16:1(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(15:0/16:1(9Z)/20:1(11Z))[iso6] is considered to be a triradylglycerol lipid molecule. TG(15:0/16:1(9Z)/20:1(11Z))[iso6] is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Pentadecanoyl-2-(9Z-hexadecenoyl)-3-(11-eicosenoyl)-glycerolHMDB
1-Pentadecanoyl-2-palmitoleoyl-3-eicosenoyl-glycerolHMDB
TAG(15:0/16:1/20:1)HMDB
TAG(51:2)HMDB
TG(15:0/16:1/20:1)HMDB
TG(51:2)HMDB
Tracylglycerol(15:0/16:1/20:1)HMDB
Tracylglycerol(51:2)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(15:0/16:1(9Z)/20:1(11Z))Lipid Annotator
Chemical FormulaC54H100O6
Average Molecular Weight845.388
Monoisotopic Molecular Weight844.75199094
IUPAC Name(2S)-2-[(9Z)-hexadec-9-enoyloxy]-3-(pentadecanoyloxy)propyl (11Z)-icos-11-enoate
Traditional Name(2S)-2-[(9Z)-hexadec-9-enoyloxy]-3-(pentadecanoyloxy)propyl (11Z)-icos-11-enoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCC)(COC(=O)CCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC
InChI Identifier
InChI=1S/C54H100O6/c1-4-7-10-13-16-19-22-25-26-27-28-30-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-31-24-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-29-23-20-17-14-11-8-5-2/h20,23,25-26,51H,4-19,21-22,24,27-50H2,1-3H3/b23-20-,26-25-/t51-/m0/s1
InChI KeyXJHCUGZLVVQPLJ-KYBOZFGKSA-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
logP10.73ALOGPS
logP19.53ChemAxon
logS-8.1ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count51ChemAxon
Refractivity257.33 m³·mol⁻¹ChemAxon
Polarizability112.16 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, Positivesplash10-03di-0000000090-556926577a6795431e1eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000000090-556926577a6795431e1eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ue7-0000094030-45755eb8eedf3dbdf56cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-052f-0092010010-d31a24fd6fb6bbe22fc0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052f-0093000000-b49d3ebbce8b9d401e34View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-2092000000-29ed4895ddcd7f466663View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0083053090-f8de7a4fbfe2908a0aacView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-003r-0092010000-0f2fd949efd4dcc1db28View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-1093000000-7eebd7b7098e743ded4eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000000090-670e868858ccf3513066View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000000090-670e868858ccf3513066View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-15mk-0009099090-ff61740790966caa12edView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000000090-aa7f5760d96dd8353c53View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000000090-aa7f5760d96dd8353c53View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f7g-0020094030-9794c3971974abfd7163View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-002k-5250061490-cfbd590aa28ff8dae2ccView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052r-9230001410-07743d860e7a84022d8aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f76-5495002200-2fba99af085faf3f552bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000000090-d777aabac8c3cfe214c3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000000090-d777aabac8c3cfe214c3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-0000000090-d777aabac8c3cfe214c3View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen Locations
  • Milk
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
MilkDetected and Quantified69 +/- 3 uMNot SpecifiedNot Specified
Normal		 details
MilkDetected and Quantified77 +/- 4 uMNot SpecifiedNot Specified
Normal		 details
MilkDetected and Quantified354 +/- 25 uMNot SpecifiedNot Specified
Normal		 details
MilkDetected and Quantified2.7 +/- 0.1 uMNot SpecifiedNot Specified
Normal		 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0043202
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 Compound131754329
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.