Showing metabocard for TG(16:0/O-18:0/18:3(9Z,12Z,15Z)) (BMDB0099185)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 21:12:22 UTC
Update Date2020-04-22 19:15:30 UTC
BMDB IDBMDB0099185
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(16:0/O-18:0/18:3(9Z,12Z,15Z))
DescriptionTG(16:0/O-18:0/18:3(9Z,12Z,15Z)) 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/O-18:0/18:3(9Z,12Z,15Z)) is made up of one hexadecanoyl(R1), one octadecyl(R2), and one 9Z,12Z,15Z-octadecatrienoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Hexadecanoyl-2-octadecanyl-3-(9Z,12Z,15Z-octadeatrienoyl)-glycerolHMDB
1-Palmitoyl-2-stearyl-3-a-linolenoyl-glycerolHMDB
TAG(16:0/18:0/18:3)HMDB
TAG(52:3)HMDB
TG(16:0/18:0/18:3)HMDB
TG(52:3)HMDB
Tracylglycerol(16:0/18:0/18:3)HMDB
Tracylglycerol(52:3)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(16:0/o-18:0/18:3(9Z,12Z,15Z))Lipid Annotator
(2S)-3-(Hexadecanoyloxy)-2-(octadecyloxy)propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoic acidGenerator
Chemical FormulaC55H102O5
Average Molecular Weight843.416
Monoisotopic Molecular Weight842.772726384
IUPAC Name(2S)-3-(hexadecanoyloxy)-2-(octadecyloxy)propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
Traditional Name(2S)-3-(hexadecanoyloxy)-2-(octadecyloxy)propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C55H102O5/c1-4-7-10-13-16-19-22-25-27-29-32-35-38-41-44-47-50-58-53(51-59-54(56)48-45-42-39-36-33-30-24-21-18-15-12-9-6-3)52-60-55(57)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h8,11,17,20,26,28,53H,4-7,9-10,12-16,18-19,21-25,27,29-52H2,1-3H3/b11-8-,20-17-,28-26-/t53-/m0/s1
InChI KeyIAFYDEPWYHOLIH-LEHRLSSESA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassLineolic acids and derivatives
Direct ParentLineolic acids and derivatives
Alternative Parents
Substituents
  • Octadecanoid
  • Alkyldiacylglycerol
  • Glycerolipid
  • Glycerol ether
  • Fatty acid ester
  • Dicarboxylic acid or derivatives
  • Carboxylic acid ester
  • Ether
  • Dialkyl ether
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxygen compound
  • Carbonyl group
  • Organic oxide
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • Cytoplasm
  • 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
logP11ALOGPS
logP20ChemAxon
logS-8.2ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count51ChemAxon
Refractivity263.29 m³·mol⁻¹ChemAxon
Polarizability114.69 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, Positivesplash10-01pc-0091050040-964912d5f38e9b1e6946View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0iki-0091020100-24745618fe1f73a710a8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0w29-0190011300-c656f7d6fc1b2e752dcfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a70-0090010010-2f77c4fc7b18844d104fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a6r-0090000000-02d6e08bc3b1ba5b3a0bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6r-1090000000-97d37d7eb3e900b4f4f1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-05dl-0090040020-68ed260d8dba68053b52View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052b-0093020000-c24a4e3ed1f14cd2d2d5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6r-1090000000-dba87d0e61ad9c76bd8fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000f-4050070990-4533916a398c3357856eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-9210000810-2495ac20467b9d9d267eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0mt9-3294030100-65d95264149d8eb69898View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Cytoplasm
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0044662
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 Compound131755712
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available