Showing metabocard for TG(18:0/24:1(15Z)/O-18:0) (BMDB0099499)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 21:35:34 UTC
Update Date2020-04-22 19:17:29 UTC
BMDB IDBMDB0099499
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(18:0/24:1(15Z)/O-18:0)
DescriptionTG(18:0/24:1(15Z)/O-18:0) 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(18:0/24:1(15Z)/O-18:0) is made up of one octadecanoyl(R1), one 15Z-tetracosenoyl(R2), and one octadecyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Octadecanoyl-2-(15Z-tetracosanoyl)-3-octadecanyl-glycerolHMDB
1-Stearoyl-2-nervonoyl-3-stearyl-glycerolHMDB
TAG(18:0/24:1/18:0)HMDB
TAG(60:1)HMDB
TG(18:0/24:1/18:0)HMDB
TG(60:1)HMDB
Tracylglycerol(18:0/24:1/18:0)HMDB
Tracylglycerol(60:1)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(18:0/24:1(15Z)/o-18:0)Lipid Annotator
(2R)-1-(Octadecanoyloxy)-3-(octadecyloxy)propan-2-yl (15Z)-tetracos-15-enoic acidGenerator
Chemical FormulaC63H122O5
Average Molecular Weight959.664
Monoisotopic Molecular Weight958.929227028
IUPAC Name(2R)-1-(octadecanoyloxy)-3-(octadecyloxy)propan-2-yl (15Z)-tetracos-15-enoate
Traditional Name(2R)-1-(octadecanoyloxy)-3-(octadecyloxy)propan-2-yl (15Z)-tetracos-15-enoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC
InChI Identifier
InChI=1S/C63H122O5/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-34-36-39-42-45-48-51-54-57-63(65)68-61(59-66-58-55-52-49-46-43-40-37-29-26-23-20-17-14-11-8-5-2)60-67-62(64)56-53-50-47-44-41-38-35-27-24-21-18-15-12-9-6-3/h25,28,61H,4-24,26-27,29-60H2,1-3H3/b28-25-/t61-/m1/s1
InChI KeyWIUBICRACXYXHV-NYRYLARASA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as alkyldiacylglycerols. These are triradylglycerols that carry exactly two acyl chains attached to the glycerol moiety through an ester linkage, and one attached through an ester linkage.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassTriradylcglycerols
Direct ParentAlkyldiacylglycerols
Alternative Parents
Substituents
  • Alkyldiacylglycerol
  • Glycerol ether
  • Fatty acid ester
  • Fatty acyl
  • Dicarboxylic acid or derivatives
  • Carboxylic acid ester
  • Ether
  • Dialkyl ether
  • 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
  • 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
logP10.81ALOGPS
logP24.28ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count61ChemAxon
Refractivity297.86 m³·mol⁻¹ChemAxon
Polarizability133.3 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, Positivesplash10-05mp-0039035017-899680d1486f92e3f0daView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ufs-0049002231-ab7e4a78fddb2b50e384View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zi1-0069000461-439b93eac3f171b366eeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0api-0094022004-d683ae9a032f18703c57View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00lr-0093002000-4208b0501e394bc8db6eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0159-2096000000-214e1c95c2613eefa1b8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-5002012029-a806da8fd0d8f33d12d6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fs-9113002041-bdedf7a0259543a51810View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0adm-7549201010-a7aa9e9671f05804d856View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a59-0062014009-4b06487da19b26da2b46View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0536-0069022001-aa91e26aaad86f5a1438View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0159-2069002000-f62b76fc4da494848cb7View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0045072
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 Compound131756083
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available