Showing metabocard for DG(i-22:0/a-25:0/0:0) (BMDB0065788)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 17:08:06 UTC
Update Date2020-04-22 16:07:45 UTC
BMDB IDBMDB0065788
Secondary Accession Numbers
  • BMDB65788
Metabolite Identification
Common NameDG(i-22:0/a-25:0/0:0)
DescriptionDG(i-22:0/a-25:0/0:0) 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(i-22:0/a-25:0/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-isodocosanoyl-2-anteisopentacosanoyl-sn-glycerolSMPDB, HMDB
DG(i-22:0/a-25:0)SMPDB, HMDB
DG(47:0)SMPDB, HMDB
Dag(i-22:0/a-25:0)SMPDB, HMDB
Dag(47:0)SMPDB, HMDB
Diacylglycerol(i-22:0/a-25:0)SMPDB, HMDB
Diacylglycerol(47:0)SMPDB, HMDB
DiacylglycerolSMPDB, HMDB
DiglycerideSMPDB, HMDB
DG(i-22:0/a-25:0/0:0)SMPDB
(2S)-1-Hydroxy-3-[(20-methylhenicosanoyl)oxy]propan-2-yl 22-methyltetracosanoic acidGenerator, HMDB
Chemical FormulaC50H98O5
Average Molecular Weight779.329
Monoisotopic Molecular Weight778.741426256
IUPAC Name(2S)-1-hydroxy-3-[(20-methylhenicosanoyl)oxy]propan-2-yl 22-methyltetracosanoate
Traditional Name(2S)-1-hydroxy-3-[(20-methylhenicosanoyl)oxy]propan-2-yl 22-methyltetracosanoate
CAS Registry NumberNot Available
SMILES
[H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC
InChI Identifier
InChI=1S/C50H98O5/c1-5-47(4)41-37-33-29-25-21-17-13-8-6-7-9-15-19-23-27-31-35-39-43-50(53)55-48(44-51)45-54-49(52)42-38-34-30-26-22-18-14-11-10-12-16-20-24-28-32-36-40-46(2)3/h46-48,51H,5-45H2,1-4H3/t47?,48-/m0/s1
InChI KeyZOJLKJOGYBOWHP-HOMNMMCZSA-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
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
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
logP10.77ALOGPS
logP18.36ChemAxon
logS-7.8ALOGPS
pKa (Strongest Acidic)14.58ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count47ChemAxon
Refractivity236.61 m³·mol⁻¹ChemAxon
Polarizability106.34 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 (TMS_1_1) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000000900-8e52145b3cd2a9952be6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01p2-0009900900-4996c4ab8c12781e8a0bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000b-0009900900-1b0a8cb6e07831d487ceView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000000090-ab8058571838c8bcbe6dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000000090-ab8058571838c8bcbe6dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03xr-0000900000-65449d264190508b6fc1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0170-2009500600-2d4010aa78e06f6d1478View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01ba-3009100100-20bcc7fac1098d939014View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aor-9304100000-fa2ca7cd75b3874b52bfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-005i-1009200500-a07f9cbee4644241b30eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0079-2009200000-ecc5ee9fd53ac76607c0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0080-1009000000-875656561b245d26dd70View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000000900-6f4f9fc83d9a93485723View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01p2-0008800900-c7d26fb8f733eb069dfbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000b-0008800900-9811e87497b5a50bd490View in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0094518
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB066474
KNApSAcK IDNot Available
Chemspider ID74858738
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131802839
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available