Showing metabocard for TG(18:0/18:0/18:2(9Z,12Z)) (BMDB0096843)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 16:17:25 UTC
Update Date2020-04-22 19:00:42 UTC
BMDB IDBMDB0096843
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(18:0/18:0/18:2(9Z,12Z))
DescriptionTG(18:0/18:0/18:2(9Z,12Z)) 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(18:0/18:0/18:2(9Z,12Z)) is made up of one octadecanoyl(R1), one octadecanoyl(R2), and one 9Z,12Z-octadecadienoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Stearoyl-2-stearoyl-3-linoleoyl-glycerolHMDB
TAG(18:0/18:0/18:2)HMDB
TAG(18:0/18:0/18:2n6)HMDB
TAG(18:0/18:0/18:2W6)HMDB
TAG(54:2)HMDB
TG(18:0/18:0/18:2)HMDB
TG(18:0/18:0/18:2n6)HMDB
TG(18:0/18:0/18:2W6)HMDB
TG(54:2)HMDB
Tracylglycerol(18:0/18:0/18:2)HMDB
Tracylglycerol(18:0/18:0/18:2n6)HMDB
Tracylglycerol(18:0/18:0/18:2W6)HMDB
Tracylglycerol(54:2)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
1-Octadecanoyl-2-octadecanoyl-3-(9Z,12Z-octadecadienoyl)-glycerolHMDB
TG(18:0/18:0/18:2(9Z,12Z))Lipid Annotator
Chemical FormulaC57H106O6
Average Molecular Weight887.469
Monoisotopic Molecular Weight886.798941133
IUPAC Name(2S)-2,3-bis(octadecanoyloxy)propyl (9Z,12Z)-octadeca-9,12-dienoate
Traditional Name(2S)-2,3-bis(octadecanoyloxy)propyl (9Z,12Z)-octadeca-9,12-dienoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C57H106O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16,19,25,28,54H,4-15,17-18,20-24,26-27,29-53H2,1-3H3/b19-16-,28-25-/t54-/m1/s1
InChI KeyABFJWRKPWCFTQP-KJFPCCCASA-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
  • Octadecanoid
  • 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
logP10.77ALOGPS
logP20.87ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count54ChemAxon
Refractivity271.13 m³·mol⁻¹ChemAxon
Polarizability119.07 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, Positivesplash10-0udi-0000000009-70e685ff5f2b2b2a616eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000000009-70e685ff5f2b2b2a616eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zg0-0000009030-54fcf0c3f6abe34bbfdcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-015i-0090003020-ea2519cd8c6e4d5aa52dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00lr-0091001000-60a35a31214c727e78caView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-003r-1090000000-a91c973c2c92eeb0d0b7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000000009-e6a1831b611ff124b318View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000000009-e6a1831b611ff124b318View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-0000000009-e6a1831b611ff124b318View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000000090-f5c46038847a5de9a350View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000090-f5c46038847a5de9a350View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a56-0090009090-834e1b8f692acceb6feaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0f79-2120003190-f08b67808628bdd047cbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0lk9-9351003630-fc4e98dd96b2f713787bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-2193102000-7412f31b436cb4033836View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000000009-0f0a8c9c475c5b25cbc2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000000009-0f0a8c9c475c5b25cbc2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zg0-0010009030-6159739b13d6f5faa286View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0f79-0054017090-97120ed4531c1a7fd10bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0cl0-0029001000-72035f4108822f117e27View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0560-1089001000-0a7225ee05b4f1546dd1View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0005397
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023675
KNApSAcK IDNot Available
Chemspider ID7823135
KEGG Compound IDC00422
BioCyc IDTriacylglycerols
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID4917
PubChem Compound25240368
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available