Showing metabocard for TG(16:1(9Z)/18:0/O-18:0) (BMDB0102605)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 03:48:57 UTC
Update Date2020-04-22 19:37:08 UTC
BMDB IDBMDB0102605
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(16:1(9Z)/18:0/O-18:0)
DescriptionTG(16:1(9Z)/18:0/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(16:1(9Z)/18:0/O-18:0) is made up of one 9Z-hexadecenoyl(R1), one octadecanoyl(R2), and one octadecyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(9Z-Hexadecenoyl)-2-octadecanoyl-3-octadecanyl-glycerolHMDB
1-Palmitoleoyl-2-stearoyl-3-stearyl-glycerolHMDB
TAG(16:1/18:0/18:0)HMDB
TAG(52:1)HMDB
TG(16:1/18:0/18:0)HMDB
TG(52:1)HMDB
Tracylglycerol(16:1/18:0/18:0)HMDB
Tracylglycerol(52:1)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(16:1(9Z)/18:0/o-18:0)Lipid Annotator
(2R)-1-[(9Z)-Hexadec-9-enoyloxy]-3-(octadecyloxy)propan-2-yl octadecanoic acidGenerator
Chemical FormulaC55H106O5
Average Molecular Weight847.448
Monoisotopic Molecular Weight846.804026513
IUPAC Name(2R)-1-[(9Z)-hexadec-9-enoyloxy]-3-(octadecyloxy)propan-2-yl octadecanoate
Traditional Name(2R)-1-[(9Z)-hexadec-9-enoyloxy]-3-(octadecyloxy)propan-2-yl octadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C55H106O5/c1-4-7-10-13-16-19-22-25-27-29-32-35-38-41-44-47-50-58-51-53(52-59-54(56)48-45-42-39-36-33-30-24-21-18-15-12-9-6-3)60-55(57)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h21,24,53H,4-20,22-23,25-52H2,1-3H3/b24-21-/t53-/m1/s1
InChI KeyYECPTNUKFQNKDN-JDMPLWDLSA-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
logP10.86ALOGPS
logP20.72ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count53ChemAxon
Refractivity261.06 m³·mol⁻¹ChemAxon
Polarizability116.39 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, Positivesplash10-01pa-0092080160-df6e854e45485db94c74View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0wp0-0093031310-5203ca6b98810e1b6d34View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udr-0192013500-b6a7f7afd76be5dead95View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0uej-0090020020-b82351ab96ffae8b3e81View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udr-0091010000-978e64a246592fdc76d5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0uyr-1090000000-b7a2c328e9df499908f8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-4030060290-4d13c9f664c719e7656cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fr-9320020510-31a1e04e7fab4b1483a7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kg-9685011100-6e9515471e821afed32bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0060050090-4bb4f15bb35005b8893bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0r0s-0096050010-8401e12119ff99d8d198View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f89-0091000000-4c8f37a7a6266079ca9fView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0048500
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 Compound131759329
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available