Showing metabocard for TG(24:0/24:1(15Z)/22:5(7Z,10Z,13Z,16Z,19Z)) (BMDB0101545)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 01:48:40 UTC
Update Date2020-04-22 19:30:25 UTC
BMDB IDBMDB0101545
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(24:0/24:1(15Z)/22:5(7Z,10Z,13Z,16Z,19Z))
DescriptionTG(24:0/24:1(15Z)/22:5(7Z,10Z,13Z,16Z,19Z)) 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(24:0/24:1(15Z)/22:5(7Z,10Z,13Z,16Z,19Z)) is made up of one tetracosanoyl(R1), one 15Z-tetracosenoyl(R2), and one 7Z,10Z,13Z,16Z,19Z-docosapentaenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Lignoceroyl-2-nervonoyl-3-docosapentaenoyl-glycerolHMDB
1-Tetracosanoyl-2-(15Z-tetracosanoyl)-3-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-glycerolHMDB
TAG(24:0/24:1/22:5)HMDB
TAG(70:6)HMDB
TG(24:0/24:1/22:5)HMDB
TG(70:6)HMDB
Tracylglycerol(24:0/24:1/22:5)HMDB
Tracylglycerol(70:6)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(24:0/24:1(15Z)/22:5(7Z,10Z,13Z,16Z,19Z))Lipid Annotator
Chemical FormulaC73H130O6
Average Molecular Weight1103.837
Monoisotopic Molecular Weight1102.986741906
IUPAC Name(2S)-1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-3-(tetracosanoyloxy)propan-2-yl (15Z)-tetracos-15-enoate
Traditional Name(2S)-1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-3-(tetracosanoyloxy)propan-2-yl (15Z)-tetracos-15-enoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC
InChI Identifier
InChI=1S/C73H130O6/c1-4-7-10-13-16-19-22-25-28-31-34-36-39-42-45-48-51-54-57-60-63-66-72(75)78-69-70(68-77-71(74)65-62-59-56-53-50-47-44-41-38-33-30-27-24-21-18-15-12-9-6-3)79-73(76)67-64-61-58-55-52-49-46-43-40-37-35-32-29-26-23-20-17-14-11-8-5-2/h9,12,18,21,26-27,29-30,38,41,47,50,70H,4-8,10-11,13-17,19-20,22-25,28,31-37,39-40,42-46,48-49,51-69H2,1-3H3/b12-9-,21-18-,29-26-,30-27-,41-38-,50-47-/t70-/m1/s1
InChI KeyOACXTCODOGKTTQ-ADGGZQLSSA-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
logP10.83ALOGPS
logP26.53ChemAxon
logS-8.3ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count66ChemAxon
Refractivity349.21 m³·mol⁻¹ChemAxon
Polarizability148.15 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, Positivesplash10-00di-0900000000-9d74a237d3f3b5675a44View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0900000000-9d74a237d3f3b5675a44View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0079-0200000900-fbd4971b1003c867c8bbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0i2a-0109000200-3c8379e9de958f8bc062View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-02vj-0009000100-6896e19f8df7db2e81e1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-016r-2009000000-bb6100826bc090bf9244View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udr-9804000703-38e6e0b1e4599f1306dfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-059b-7209000308-117cd5e888df03c35b02View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0109000010-2bd75344ed8d29196343View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-c63b0a175c4f0e606acbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0900000000-c63b0a175c4f0e606acbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-0900000000-c63b0a175c4f0e606acbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-106r-0409500700-d60d63f41b25c4878be1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05mo-0009200100-b5da2dc1abc3d2593485View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0693-1009100000-a5dfd335c4289b07c5d2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0900000000-8d54b2c932ac281404c7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0900000000-8d54b2c932ac281404c7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01p6-0404000900-27aaa255525797d1e102View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-aa7970a7fe0cd70603e9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0900000000-aa7970a7fe0cd70603e9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0079-0201000900-08e56cf6ca56c0c3b907View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0047362
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 Compound131758205
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available