Showing metabocard for DG(14:0/0:0/16:1n7) (BMDB0096275)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 15:30:34 UTC
Update Date2020-04-22 18:57:06 UTC
BMDB IDBMDB0096275
Secondary Accession NumbersNone
Metabolite Identification
Common NameDG(14:0/0:0/16:1n7)
DescriptionDG(14:0/0:0/16:1n7) 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. It is involved in the phospholipid metabolic pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(2R)-2-Hydroxy-3-(tetradecanoyloxy)propyl (7Z)-hexadec-7-enoic acidHMDB
Diacylglycerol(30:1)HMDB
DAG(14:0/0:0/16:1N7)HMDB
DG(30:1)HMDB
DiglycerideHMDB
1-Myristoyl-3-palmitoleoyl-sn-glycerolHMDB
Diacylglycerol(14:0/0:0/16:1W7)HMDB
DG(14:0/0:0/16:1)HMDB
DAG(14:0/0:0/16:1)HMDB
DG(14:0/0:0/16:1W7)HMDB
DAG(14:0/0:0/16:1W7)HMDB
DiacylglycerolHMDB
Diacylglycerol(14:0/0:0/16:1n7)HMDB
Diacylglycerol(14:0/0:0/16:1)HMDB
DAG(30:1)HMDB
1-Tetradecanoyl-3-(9Z-hexadecenoyl)-sn-glycerolHMDB
DG(14:0/0:0/16:1n7)Lipid Annotator
Chemical FormulaC33H62O5
Average Molecular Weight538.854
Monoisotopic Molecular Weight538.459725096
IUPAC Name(2R)-2-hydroxy-3-(tetradecanoyloxy)propyl (7Z)-hexadec-7-enoate
Traditional Name(2R)-2-hydroxy-3-(tetradecanoyloxy)propyl (7Z)-hexadec-7-enoate
CAS Registry NumberNot Available
SMILES
[H][C@@](O)(COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCC\C=C/CCCCCCCC
InChI Identifier
InChI=1S/C33H62O5/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-33(36)38-30-31(34)29-37-32(35)27-25-23-21-19-17-14-12-10-8-6-4-2/h16,18,31,34H,3-15,17,19-30H2,1-2H3/b18-16-/t31-/m1/s1
InChI KeyIURSQZZYJNYILA-SYVZRPFGSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 1,3-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 3.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassDiradylglycerols
Direct Parent1,3-diacylglycerols
Alternative Parents
Substituents
  • 1,3-acyl-sn-glycerol
  • Fatty acid ester
  • Fatty acyl
  • Dicarboxylic acid or derivatives
  • Secondary alcohol
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • 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
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP9.49ALOGPS
logP10.75ChemAxon
logS-7.4ALOGPS
pKa (Strongest Acidic)13.63ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count31ChemAxon
Refractivity159.61 m³·mol⁻¹ChemAxon
Polarizability70.19 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 (Non-derivatized) - 70eV, Positivesplash10-06s9-0393400000-0a7d80fb4df43d18257eView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-053j-5766290000-7f4e5ded75173a4a7291View 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(14:0/0:0/16:1n7),1TMS,#1" TMS) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01p9-1192040000-b460ecb1235b92a7da47View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-06ri-3391210000-ab0fe2723702740a6fbdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-07vr-3961400000-eb4b824724f3fcf85cefView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0kbr-0090010000-aa98429159177c7136afView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0pdr-1090000000-a5deda9eb14cc1d12f93View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pdr-2190000000-9b9308adfcb3e2933d70View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0f9i-0084090000-9b2edd589dd465d6c655View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fbi-2091010000-0139ecf58374a72a3eaaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0zi0-1390000000-4e92b2e157bb39601c15View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-3363290000-52922675aaf011ffe317View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01y9-7594220000-7a385422a80b681b3a4eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0axr-9252000000-bf375456f004a63f00d8View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0055960
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB098421
KNApSAcK IDNot Available
Chemspider ID74854338
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131801693
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available