Showing metabocard for DG(14:1n5/0:0/16:1n7) (BMDB0096450)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 15:45:06 UTC
Update Date2020-04-22 18:58:12 UTC
BMDB IDBMDB0096450
Secondary Accession NumbersNone
Metabolite Identification
Common NameDG(14:1n5/0:0/16:1n7)
DescriptionDG(14:1n5/0:0/16:1n7) 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
(2S)-2-Hydroxy-3-[(5Z)-tetradec-5-enoyloxy]propyl (7Z)-hexadec-7-enoic acidHMDB
Diacylglycerol(30:2)HMDB
DAG(14:1W5/0:0/16:1W7)HMDB
DAG(14:1/0:0/16:1)HMDB
Diacylglycerol(14:1/0:0/16:1)HMDB
Diacylglycerol(14:1W5/0:0/16:1W7)HMDB
Diacylglycerol(14:1n5/0:0/16:1n7)HMDB
DiglycerideHMDB
DG(14:1W5/0:0/16:1W7)HMDB
1-Myristoleoyl-3-palmitoleoyl-sn-glycerolHMDB
DiacylglycerolHMDB
DAG(30:2)HMDB
DG(30:2)HMDB
DAG(14:1N5/0:0/16:1N7)HMDB
1-(9Z-Tetradecenoyl)-3-(9Z-hexadecenoyl)-sn-glycerolHMDB
DG(14:1/0:0/16:1)HMDB
DG(14:1n5/0:0/16:1n7)Lipid Annotator
Chemical FormulaC33H60O5
Average Molecular Weight536.838
Monoisotopic Molecular Weight536.444075032
IUPAC Name(2S)-2-hydroxy-3-[(5Z)-tetradec-5-enoyloxy]propyl (7Z)-hexadec-7-enoate
Traditional Name(2S)-2-hydroxy-3-[(5Z)-tetradec-5-enoyloxy]propyl (7Z)-hexadec-7-enoate
CAS Registry NumberNot Available
SMILES
[H][C@](O)(COC(=O)CCCCC\C=C/CCCCCCCC)COC(=O)CCC\C=C/CCCCCCCC
InChI Identifier
InChI=1S/C33H60O5/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/h16,18-19,21,31,34H,3-15,17,20,22-30H2,1-2H3/b18-16-,21-19-/t31-/m1/s1
InChI KeyWFSPRUOXILQGMQ-WUPLQHGWSA-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
logP9.33ALOGPS
logP10.39ChemAxon
logS-7.5ALOGPS
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 Count30ChemAxon
Refractivity160.73 m³·mol⁻¹ChemAxon
Polarizability68.9 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, Positivesplash10-053i-0294400000-6d365434bd9435fd56d5View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0a4u-5376390000-8c1096471f001d6fb418View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
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(14:1n5/0:0/16:1n7),1TMS,#1" TMS) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052r-1092040000-4a56556991d93909c89fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4r-2292210000-5af5e898b02b114b0ab7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ap4-3982500000-09b0c334d9351aa26b70View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0kbr-0090010000-bf8315f5fa7668df6e59View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0pdr-1090000000-2a81e4717f2f90b873c0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pdr-2190000000-065721da6b8a0360042fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-1092080000-f36d3774ca86859908c7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-059l-2091010000-4a705789ea9d8bed18c7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ufr-2390000000-1e690c56ed42527a12a6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-2266290000-ff287b2d904f8a4f1552View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0avi-9462320000-d502ffc9eef92fe4634bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a5a-9351000000-c1ab4d4d18647dbcd1a5View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0056135
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB098595
KNApSAcK IDNot Available
Chemspider ID74854493
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131801845
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available