Showing metabocard for TG(16:1(9Z)/O-18:0/18:3(6Z,9Z,12Z)) (BMDB0103127)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 04:41:08 UTC
Update Date2020-04-22 19:40:26 UTC
BMDB IDBMDB0103127
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(16:1(9Z)/O-18:0/18:3(6Z,9Z,12Z))
DescriptionTG(16:1(9Z)/O-18:0/18:3(6Z,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(16:1(9Z)/O-18:0/18:3(6Z,9Z,12Z)) is made up of one 9Z-hexadecenoyl(R1), one octadecyl(R2), and one 6Z,9Z,12Z-octadecatrienoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(9Z-Hexadecenoyl)-2-octadecanyl-3-(6Z,9Z,12Z-octadecatrienoyl)-glycerolHMDB
1-Palmitoleoyl-2-stearyl-3-g-linolenoyl-glycerolHMDB
TAG(16:1/18:0/18:3)HMDB
TAG(52:4)HMDB
TG(16:1/18:0/18:3)HMDB
TG(52:4)HMDB
Tracylglycerol(16:1/18:0/18:3)HMDB
Tracylglycerol(52:4)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(16:1(9Z)/o-18:0/18:3(6Z,9Z,12Z))Lipid Annotator
(2S)-3-[(9Z)-Hexadec-9-enoyloxy]-2-(octadecyloxy)propyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoic acidGenerator
Chemical FormulaC55H100O5
Average Molecular Weight841.4
Monoisotopic Molecular Weight840.75707632
IUPAC Name(2S)-3-[(9Z)-hexadec-9-enoyloxy]-2-(octadecyloxy)propyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
Traditional Name(2S)-3-[(9Z)-hexadec-9-enoyloxy]-2-(octadecyloxy)propyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCC\C=C/CCCCCC)(COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)OCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C55H100O5/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/h17,20-21,24,26,28,34,37,53H,4-16,18-19,22-23,25,27,29-33,35-36,38-52H2,1-3H3/b20-17-,24-21-,28-26-,37-34-/t53-/m0/s1
InChI KeyUIRVDSFGYSTIHH-FHICZUMVSA-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
logP11.02ALOGPS
logP19.64ChemAxon
logS-8.2ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count50ChemAxon
Refractivity264.41 m³·mol⁻¹ChemAxon
Polarizability112.5 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, Positivesplash10-01w3-0091050040-ca95e8759a4250c36a0fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0iki-0092020200-b40f21c1d5d32bf27e74View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udr-0190001400-e2dd60b6436483619d91View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0f9i-0090010010-439c0abfd561909b55fbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0zi9-0090000000-aa4cfd09fa85ac1bed26View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0zi0-1090000000-79e820f3f5830a7cb4d4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000f-3051070890-ece87d2d2c62ee8bde94View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0aor-9110000810-ae8dcd21890fd8ddb22dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05wu-6597021600-c527494f50bd0ca5c59fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0fbi-0091030020-6ac623968685062c00e2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0007-0093020000-eb4084a058690a1449b1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kdi-2190000000-e4b9bcb537bd9de592b8View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Cytoplasm
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0049059
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 Compound131759871
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available