Showing metabocard for DG(16:1(9Z)/14:0/0:0) (BMDB0007124)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:31:04 UTC
Update Date2020-05-11 18:27:45 UTC
BMDB IDBMDB0007124
Secondary Accession Numbers
  • BMDB07124
Metabolite Identification
Common NameDG(16:1(9Z)/14:0/0:0)
DescriptionDG(16:1(9Z)/14:0/0:0) belongs to the family of Diacylglycerols. These are glycerolipids lipids containing a common glycerol backbone to which at least one fatty acyl group is esterified. DG(16:1(9Z)/14:0/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Palmitoleoyl-2-myristoyl-sn-glycerolHMDB
DAG(16:1/14:0)HMDB
DAG(16:1N7/14:0)HMDB
DAG(16:1W7/14:0)HMDB
DAG(30:1)HMDB
DG(16:1/14:0)HMDB
DG(16:1N7/14:0)HMDB
DG(16:1W7/14:0)HMDB
DG(30:1)HMDB
DiacylglycerolHMDB
Diacylglycerol(16:1/14:0)HMDB
Diacylglycerol(16:1n7/14:0)HMDB
Diacylglycerol(16:1W7/14:0)HMDB
Diacylglycerol(30:1)HMDB
DiglycerideHMDB
1-(9Z-Hexadecenoyl)-2-tetradecanoyl-sn-glycerolHMDB
DG(16:1(9Z)/14:0/0:0)Lipid Annotator
Chemical FormulaC33H62O5
Average Molecular Weight538.8424
Monoisotopic Molecular Weight538.459725094
IUPAC Name(2S)-3-hydroxy-2-(tetradecanoyloxy)propyl (9Z)-hexadec-9-enoate
Traditional Namediacylglycerol
CAS Registry NumberNot Available
SMILES
[H][C@](CO)(COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCCCCCC
InChI Identifier
InChI=1S/C33H62O5/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-32(35)37-30-31(29-34)38-33(36)28-26-24-22-20-17-14-12-10-8-6-4-2/h13,15,31,34H,3-12,14,16-30H2,1-2H3/b15-13-/t31-/m0/s1
InChI KeyVZUSEPVLZLDJKD-QDPLMGLHSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 1,2-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 2.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassDiradylglycerols
Direct Parent1,2-diacylglycerols
Alternative Parents
Substituents
  • 1,2-acyl-sn-glycerol
  • Fatty acid ester
  • Fatty acyl
  • Dicarboxylic acid or derivatives
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • 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
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP9.46ALOGPS
logP10.75ChemAxon
logS-7.4ALOGPS
pKa (Strongest Acidic)14.58ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count31ChemAxon
Refractivity159.61 m³·mol⁻¹ChemAxon
Polarizability69.53 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0019-5966280000-1ed32cff2e87779cbd96View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS ("DG(16:1(9Z)/14:0/0:0),1TMS,#1" TMS) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000090000-e55e96523438df7a7017View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01w0-0099090000-6512d48b8fb696275e5dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-06ri-0099090000-ea08be0c0f10528dd28cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000090000-92f400cdb912930163faView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01w0-0088090000-9aec29903e1d9e6bf5e1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-06ri-0088090000-ddc437f859a1705a0160View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000090000-2d31fdee7dafba19124bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000090000-2d31fdee7dafba19124bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a60-0019000000-f7d3390f64d9741051baView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01p9-2491170000-a30c693d3e11de6d0a34View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-6491010000-053bd7b169eabb1ef8b3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-08j0-9450000000-ad325a7eed2b8188ba66View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0f9i-0092050000-8de75fcd22a8ea7cbabbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0zi9-2090000000-f7cddc2f252b2fd623ddView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-1290000000-01f38a5c42519e231c92View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen Locations
  • All Tissues
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
All TissuesExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0007124
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB024318
KNApSAcK IDNot Available
Chemspider ID24765938
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53478033
PDB IDNot Available
ChEBI ID88469
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available