Showing metabocard for TG(15:0/14:1(9Z)/14:1(9Z)) (BMDB0097977)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 17:51:47 UTC
Update Date2020-04-22 19:07:51 UTC
BMDB IDBMDB0097977
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(15:0/14:1(9Z)/14:1(9Z))
DescriptionTG(15:0/14:1(9Z)/14:1(9Z)) 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(15:0/14:1(9Z)/14:1(9Z)) is made up of one pentadecanoyl(R1), one 9Z-tetradecenoyl(R2), and one 9Z-tetradecenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Pentadecanoyl-2-(9Z-tetradecenoyl)-3-(9Z-tetradecenoyl)-glycerolHMDB
1-Pentadecanoyl-2-myristoleoyl-3-myristoleoyl-glycerolHMDB
TAG(15:0/14:1/14:1)HMDB
TAG(43:2)HMDB
TG(15:0/14:1/14:1)HMDB
TG(43:2)HMDB
Tracylglycerol(15:0/14:1/14:1)HMDB
Tracylglycerol(43:2)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(15:0/14:1(9Z)/14:1(9Z))Lipid Annotator
Chemical FormulaC46H84O6
Average Molecular Weight733.172
Monoisotopic Molecular Weight732.626790425
IUPAC Name(2S)-2,3-bis[(9Z)-tetradec-9-enoyloxy]propyl pentadecanoate
Traditional Name(2S)-2,3-bis[(9Z)-tetradec-9-enoyloxy]propyl pentadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/CCCC)OC(=O)CCCCCCC\C=C/CCCC
InChI Identifier
InChI=1S/C46H84O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-45(48)51-42-43(52-46(49)40-37-34-31-28-24-21-18-15-12-9-6-3)41-50-44(47)38-35-32-29-26-23-20-17-14-11-8-5-2/h14-15,17-18,43H,4-13,16,19-42H2,1-3H3/b17-14-,18-15-/t43-/m1/s1
InChI KeyOCPXLQCJPPNQTK-JPCAWIEKSA-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 Descriptors
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
logP10.4ALOGPS
logP15.98ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count43ChemAxon
Refractivity220.52 m³·mol⁻¹ChemAxon
Polarizability95.47 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-0000000900-3de8328099b352c51faaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000000900-3de8328099b352c51faaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a5f-0000990700-5490facf405e2c32e1a0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-053r-5120146900-cfb4b4690c777d24ef34View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-8020119100-84c2c4fb024ca31f4089View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aor-5491113000-059665d45b53056cbd64View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000000900-2b6dbdc9f67b6a483f53View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000000900-2b6dbdc9f67b6a483f53View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a5c-0030990700-ac7be2673a213756b0d5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0090240700-fbb03afd3b24ef551547View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-1000-0090000000-075aaf9293eaaf0c73ddView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-102c-0090000000-8cadc5fdef7d5d04cf1fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000000900-34a966dc180e1e571b89View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000000900-34a966dc180e1e571b89View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-0000000900-34a966dc180e1e571b89View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000000900-4458798e47282501a328View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000000900-4458798e47282501a328View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03fk-0090990900-32272e4496e9cb2f1579View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0043169
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 Compound56936607
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available