Showing metabocard for TG(16:0/24:1(15Z)/20:2n6) (BMDB0098808)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 20:40:59 UTC
Update Date2020-04-22 19:13:06 UTC
BMDB IDBMDB0098808
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(16:0/24:1(15Z)/20:2n6)
DescriptionTG(16:0/24:1(15Z)/20:2n6) belongs to the family of triradyglycerols, which are glycerolipids lipids containing a common glycerol backbone to which at least one fatty acyl group is esterified. Their general formula is [R1]OCC(CO[R2])O[R3]. TG(16:0/24:1(15Z)/20:2n6) is made up of one hexadecanoyl(R1), one 15Z-tetracosenoyl(R2), and one 11Z,14Z-eicosadienoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-palmitoyl-2-nervonoyl-3-eicosadienoyl-glycerolSMPDB, HMDB
TG(16:0/24:1/20:2)SMPDB, HMDB
TG(16:0/24:1n9/20:2n6)SMPDB, HMDB
TG(16:0/24:1w9/20:2w6)SMPDB, HMDB
TG(60:3)SMPDB, HMDB
Tag(16:0/24:1(15Z)/20:2(11Z,14Z))SMPDB, HMDB
Tag(16:0/24:1/20:2)SMPDB, HMDB
Tag(16:0/24:1n9/20:2n6)SMPDB, HMDB
Tag(16:0/24:1w9/20:2w6)SMPDB, HMDB
Tag(60:3)SMPDB, HMDB
Triacylglycerol(16:0/24:1(15Z)/20:2(11Z,14Z))SMPDB, HMDB
Triacylglycerol(16:0/24:1/20:2)SMPDB, HMDB
Triacylglycerol(16:0/24:1n9/20:2n6)SMPDB, HMDB
Triacylglycerol(16:0/24:1w9/20:2w6)SMPDB, HMDB
Triacylglycerol(60:3)SMPDB, HMDB
TriacylglycerolSMPDB, HMDB
TriglycerideSMPDB, HMDB
TG(16:0/24:1(15Z)/20:2(11Z,14Z))SMPDB, HMDB
Tracylglycerol(60:3)Lipid Annotator, HMDB
TAG(16:0/24:1/20:2w6)Lipid Annotator, HMDB
Tracylglycerol(16:0/24:1/20:2n6)Lipid Annotator, HMDB
TG(16:0/24:1/20:2n6)Lipid Annotator, HMDB
Tracylglycerol(16:0/24:1/20:2)Lipid Annotator, HMDB
TG(16:0/24:1/20:2w6)Lipid Annotator, HMDB
Tracylglycerol(16:0/24:1/20:2w6)Lipid Annotator, HMDB
TG(16:0/24:1(15Z)/20:2n6)Lipid Annotator
1-hexadecanoyl-2-(15Z-tetracosanoyl)-3-(11Z,14Z-eicosadienoyl)-glycerolLipid Annotator, HMDB
TAG(16:0/24:1/20:2n6)Lipid Annotator, HMDB
Chemical FormulaC63H116O6
Average Molecular Weight969.615
Monoisotopic Molecular Weight968.877191455
IUPAC Name(2S)-1-(hexadecanoyloxy)-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]propan-2-yl (15Z)-tetracos-15-enoate
Traditional Name(2S)-1-(hexadecanoyloxy)-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]propan-2-yl (15Z)-tetracos-15-enoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC
InChI Identifier
InChI=1S/C63H116O6/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-34-36-39-42-45-48-51-54-57-63(66)69-60(58-67-61(64)55-52-49-46-43-40-37-24-21-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-41-38-35-33-28-26-23-20-17-14-11-8-5-2/h17,20,25-28,60H,4-16,18-19,21-24,29-59H2,1-3H3/b20-17-,27-25-,28-26-/t60-/m0/s1
InChI KeyVPQTUUYLDJYFBX-CWTLSIQGSA-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
StatusExpected but not 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
logP10.81ALOGPS
logP23.17ChemAxon
logS-8.2ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count59ChemAxon
Refractivity299.85 m³·mol⁻¹ChemAxon
Polarizability130.26 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-0000000009-0816e4bb6883586afa29View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000000009-0816e4bb6883586afa29View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ik9-0000009403-1ad52d5d909cf7d66331View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0ap0-0095002001-a75f000792d1f7269f00View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4r-0095000000-639e4eadc8406eae02ebView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-3098000000-313ae2f53a0f0a9238b7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000000009-4e236ad45fd0f16a4e61View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000009-4e236ad45fd0f16a4e61View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0690-0009009909-46dc862c74825a05968dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000000009-df2fd461d487621e1820View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000000009-df2fd461d487621e1820View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ik9-0010009403-3f46d0077cbd9df71c14View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0gb9-5224005049-1a95325ebdd919c12e21View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4j-9004000031-ea58cab59794b50567c9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-4419011010-842054d858c2c6fb671fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-066r-0055106209-778ac5704d1542505e25View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0005-0049000000-7048df54acd1d97117ffView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-2059000000-6efb3b652a0471a7ae52View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000000009-de23dd075a14ecbe81a9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000009-de23dd075a14ecbe81a9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-0000000009-de23dd075a14ecbe81a9View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0044236
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB100862
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131755304
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available