Showing metabocard for TG(14:0/24:1(15Z)/18:1(11Z)) (BMDB0097380)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 17:02:32 UTC
Update Date2020-04-22 19:04:05 UTC
BMDB IDBMDB0097380
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(14:0/24:1(15Z)/18:1(11Z))
DescriptionTG(14:0/24:1(15Z)/18:1(11Z)) 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(14:0/24:1(15Z)/18:1(11Z)) is made up of one tetradecanoyl(R1), one 15Z-tetracosenoyl(R2), and one 11Z-octadecenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Myristoyl-2-nervonoyl-3-vaccenoyl-glycerolHMDB
1-Tetradecanoyl-2-(15Z-tetracosanoyl)-3-(11Z-octadecenoyl)-glycerolHMDB
TAG(14:0/24:1/18:1)HMDB
TAG(56:2)HMDB
TG(14:0/24:1/18:1)HMDB
TG(56:2)HMDB
Tracylglycerol(14:0/24:1/18:1)HMDB
Tracylglycerol(56:2)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(14:0/24:1(15Z)/18:1(11Z))Lipid Annotator
Chemical FormulaC59H110O6
Average Molecular Weight915.523
Monoisotopic Molecular Weight914.830241262
IUPAC Name(2S)-1-[(11Z)-octadec-11-enoyloxy]-3-(tetradecanoyloxy)propan-2-yl (15Z)-tetracos-15-enoate
Traditional Name(2S)-1-[(11Z)-octadec-11-enoyloxy]-3-(tetradecanoyloxy)propan-2-yl (15Z)-tetracos-15-enoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCC)(COC(=O)CCCCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC
InChI Identifier
InChI=1S/C59H110O6/c1-4-7-10-13-16-19-22-24-26-27-28-29-30-31-33-35-38-41-44-47-50-53-59(62)65-56(54-63-57(60)51-48-45-42-39-36-21-18-15-12-9-6-3)55-64-58(61)52-49-46-43-40-37-34-32-25-23-20-17-14-11-8-5-2/h20,23-24,26,56H,4-19,21-22,25,27-55H2,1-3H3/b23-20-,26-24-/t56-/m0/s1
InChI KeyOPXVSFLGAKIILH-FRHRWYISSA-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
logP10.75ALOGPS
logP21.76ChemAxon
logS-8.1ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count56ChemAxon
Refractivity280.33 m³·mol⁻¹ChemAxon
Polarizability123.23 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, Positivesplash10-001i-0000000009-32430fc76e9f56ba0fb0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000000009-32430fc76e9f56ba0fb0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00m1-0000049003-fda5178c11597c20fe79View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0930-0091010001-d545ed6d2c0de705cf09View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-003r-0091000000-a367d25d5d995558bc37View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0560-2093000000-d87d06999394b8be2718View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000000009-af21d080294851ef8015View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000000009-af21d080294851ef8015View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-0000000009-af21d080294851ef8015View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000000009-8a23face6753c1e59168View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000000009-8a23face6753c1e59168View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00m2-0010049003-c40cc752760f845e1a2eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0083134009-8c2f7f2f6905d8e181d6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kg-0059001000-d10ec9cda06a15d20776View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05ru-2189000000-02f2494ca1ba190c9475View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014j-4125034149-1e2e19c322a090fb8f06View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9118021060-588bdf547b8c582354bfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052e-6659221200-948f7d5e2a13891a5c25View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000000009-54996cf7291955cc6849View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000009-54996cf7291955cc6849View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uro-0090099009-ee23a928582e3b00fffeView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0042490
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 Compound131753627
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available