Showing metabocard for TG(14:0/15:0/22:4(7Z,10Z,13Z,16Z))[iso6] (BMDB0063075)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2018-08-29 17:16:21 UTC
Update Date2020-06-04 20:15:08 UTC
BMDB IDBMDB0063075
Secondary Accession Numbers
  • BMDB63075
Metabolite Identification
Common NameTG(14:0/15:0/22:4(7Z,10Z,13Z,16Z))[iso6]
DescriptionTG(14:0/15:0/22:4(7Z,10Z,13Z,16Z))[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(14:0/15:0/22:4(7Z,10Z,13Z,16Z))[iso6] is considered to be a triradylglycerol lipid molecule. TG(14:0/15:0/22:4(7Z,10Z,13Z,16Z))[iso6] is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Myristoyl-2-pentadecanoyl-3-adrenoyl-glycerolHMDB
1-Tetradecanoyl-2-pentadecanoyl-3-(7Z,10Z,13Z,16Z-docosatetraenoyl)-glycerolHMDB
TAG(14:0/15:0/22:4)HMDB
TAG(51:4)HMDB
TG(14:0/15:0/22:4)HMDB
TG(51:4)HMDB
Tracylglycerol(14:0/15:0/22:4)HMDB
Tracylglycerol(51:4)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(14:0/15:0/22:4(7Z,10Z,13Z,16Z))Lipid Annotator
Chemical FormulaC54H96O6
Average Molecular Weight841.356
Monoisotopic Molecular Weight840.720690811
IUPAC Name(2S)-2-(pentadecanoyloxy)-3-(tetradecanoyloxy)propyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
Traditional Name(2S)-2-(pentadecanoyloxy)-3-(tetradecanoyloxy)propyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCC)(COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C54H96O6/c1-4-7-10-13-16-19-22-24-25-26-27-28-29-30-33-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-31-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-32-23-20-17-14-11-8-5-2/h16,19,24-25,27-28,30,33,51H,4-15,17-18,20-23,26,29,31-32,34-50H2,1-3H3/b19-16-,25-24-,28-27-,33-30-/t51-/m0/s1
InChI KeyRMSVDGYULQBZFR-SVIBBISDSA-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
logP10.77ALOGPS
logP18.81ChemAxon
logS-8.1ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count49ChemAxon
Refractivity259.56 m³·mol⁻¹ChemAxon
Polarizability110.81 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, Positivesplash10-0a4i-0000000090-f555dfdc51e4f62fe998View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000000090-f555dfdc51e4f62fe998View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0btd-0000094030-029592c3953d2312d186View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-06wl-0095011010-a0353fd9b7d44a47795eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-003r-0196000000-1535e394cb31855623c7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0563-3194000000-5270ddfd99ca6d8bc25cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000000090-2f81a00578abdfe467afView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000000090-2f81a00578abdfe467afView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0di4-0010094030-78133787353d1567d60dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000000090-38b6ddd6ecc92962e447View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000000090-38b6ddd6ecc92962e447View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0vik-0004009040-3b10283cd68842e38a09View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0091042050-15aa781f6c783658fd9eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0092000000-f4340d77bcf51f8a65f1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-069r-2095000000-31e274d6f710f6578ae0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000000090-da572cbb2663eacf2a0bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000000090-da572cbb2663eacf2a0bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-0000000090-da572cbb2663eacf2a0bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-002f-4440031290-d2d7dd30293aa15cd06bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00b9-5162010910-d707b430fa6d691d5429View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-1289001300-03854e50b7d5606711a4View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen Locations
  • Milk
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
MilkDetected and Quantified8.6 +/- 0.3 uMNot SpecifiedNot Specified
Normal		 details
MilkDetected and Quantified20 +/- 2 uMNot SpecifiedNot Specified
Normal		 details
MilkDetected and Quantified71 +/- 8 uMNot SpecifiedNot Specified
Normal		 details
MilkDetected and Quantified0.21 +/- 0.02 uMNot SpecifiedNot Specified
Normal		 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0042112
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 Compound131753258
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.