Showing metabocard for TG(15:0/16:1(9Z)/20:3(8Z,11Z,14Z))[iso6] (BMDB0063298)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2018-08-29 17:19:39 UTC
Update Date2020-06-04 20:15:10 UTC
BMDB IDBMDB0063298
Secondary Accession Numbers
  • BMDB63298
Metabolite Identification
Common NameTG(15:0/16:1(9Z)/20:3(8Z,11Z,14Z))[iso6]
DescriptionTG(15:0/16:1(9Z)/20:3(8Z,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(15:0/16:1(9Z)/20:3(8Z,11Z,14Z))[iso6] is considered to be a triradylglycerol lipid molecule. TG(15:0/16:1(9Z)/20:3(8Z,11Z,14Z))[iso6] is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Pentadecanoyl-2-(9Z-hexadecenoyl)-3-(8Z,11Z,14Z-eicosatrienoyl)-glycerolHMDB
1-Pentadecanoyl-2-palmitoleoyl-3-homo-g-linolenoyl-glycerolHMDB
TAG(15:0/16:1/20:3)HMDB
TAG(15:0/16:1/20:3n6)HMDB
TAG(15:0/16:1/20:3W6)HMDB
TAG(51:4)HMDB
TG(15:0/16:1/20:3)HMDB
TG(15:0/16:1/20:3n6)HMDB
TG(15:0/16:1/20:3W6)HMDB
TG(51:4)HMDB
Tracylglycerol(15:0/16:1/20:3)HMDB
Tracylglycerol(15:0/16:1/20:3n6)HMDB
Tracylglycerol(15:0/16:1/20:3W6)HMDB
Tracylglycerol(51:4)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
1-Pentadecanoyl-2-palmitoleoyl-3-dihomo-gamma-linolenoyl-glycerolHMDB
TG(15:0/16:1n7/20:3n6)HMDB
TG(15:0/16:1W7/20:3W6)HMDB
Tag(15:0/16:1(9Z)/20:3(8Z,11Z,14Z))HMDB
Tag(15:0/16:1n7/20:3n6)HMDB
Tag(15:0/16:1W7/20:3W6)HMDB
Triacylglycerol(15:0/16:1(9Z)/20:3(8Z,11Z,14Z))HMDB
Triacylglycerol(15:0/16:1/20:3)HMDB
Triacylglycerol(15:0/16:1n7/20:3n6)HMDB
Triacylglycerol(15:0/16:1W7/20:3W6)HMDB
Triacylglycerol(51:4)HMDB
TG(15:0/16:1(9Z)/20:3(8Z,11Z,14Z))HMDB
TG(15:0/16:1(9Z)/20:3n6)Lipid Annotator
Chemical FormulaC54H96O6
Average Molecular Weight841.356
Monoisotopic Molecular Weight840.720690811
IUPAC Name(2S)-2-[(9Z)-hexadec-9-enoyloxy]-3-(pentadecanoyloxy)propyl (8Z,11Z,14Z)-icosa-8,11,14-trienoate
Traditional Name(2S)-2-[(9Z)-hexadec-9-enoyloxy]-3-(pentadecanoyloxy)propyl (8Z,11Z,14Z)-icosa-8,11,14-trienoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCC)(COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCC
InChI Identifier
InChI=1S/C54H96O6/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/h16,19-20,23,25-26,28,30,51H,4-15,17-18,21-22,24,27,29,31-50H2,1-3H3/b19-16-,23-20-,26-25-,30-28-/t51-/m0/s1
InChI KeyZBLICBPFGHXTDO-FDPZATRVSA-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
logP10.73ALOGPS
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
Polarizability109.68 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, Positivesplash10-0a4i-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, Positivesplash10-000j-0000090020-254c8142f6d59b952a4fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0092010010-cbf3bf6920b7081164f8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-059f-0093000000-4ae8fce0ac9e2d2a2711View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4u-2092000000-1f4b29c51ed2a8b34014View 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, Positivesplash10-0002-0000000090-38b6ddd6ecc92962e447View 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, Positivesplash10-0xr8-0009099090-8fc3848df3b058654127View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000f-3350060590-bcd6af297e9cefeeca90View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-6271010910-ddffbe929bf70f0d8242View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000j-1296000300-ce6afb17153a3609c680View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0019-0092061050-db191e2f8007ec5f523dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-003v-0092010000-de00c6e511d887c93d9dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-2094000000-bbaaab1994b8dc37e1deView 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, Positivesplash10-000i-0010090020-3617415c8e37b8179920View in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Milk
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
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
MilkDetected and Quantified8.6 +/- 0.3 uMNot SpecifiedNot Specified
Normal		 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0043209
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 Compound131754336
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.