Showing metabocard for DG(i-20:0/i-13:0/0:0) (BMDB0065410)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 17:01:35 UTC
Update Date2020-04-22 16:05:21 UTC
BMDB IDBMDB0065410
Secondary Accession Numbers
  • BMDB65410
Metabolite Identification
Common NameDG(i-20:0/i-13:0/0:0)
DescriptionDG(i-20:0/i-13:0/0:0) 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-20:0/i-13:0/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-isoeicosanoyl-2-isotridecanoyl-sn-glycerolSMPDB, HMDB
DG(i-20:0/i-13:0)SMPDB, HMDB
DG(33:0)SMPDB, HMDB
Dag(i-20:0/i-13:0)SMPDB, HMDB
Dag(33:0)SMPDB, HMDB
Diacylglycerol(i-20:0/i-13:0)SMPDB, HMDB
Diacylglycerol(33:0)SMPDB, HMDB
DiacylglycerolSMPDB, HMDB
DiglycerideSMPDB, HMDB
DG(i-20:0/i-13:0/0:0)SMPDB
(2S)-3-Hydroxy-2-[(11-methyldodecanoyl)oxy]propyl 18-methylnonadecanoic acidGenerator, HMDB
Chemical FormulaC36H70O5
Average Molecular Weight582.951
Monoisotopic Molecular Weight582.522325354
IUPAC Name(2S)-3-hydroxy-2-[(11-methyldodecanoyl)oxy]propyl 18-methylnonadecanoate
Traditional Name(2S)-3-hydroxy-2-[(11-methyldodecanoyl)oxy]propyl 18-methylnonadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C36H70O5/c1-32(2)26-22-18-14-11-9-7-5-6-8-10-12-16-20-24-28-35(38)40-31-34(30-37)41-36(39)29-25-21-17-13-15-19-23-27-33(3)4/h32-34,37H,5-31H2,1-4H3/t34-/m0/s1
InChI KeyRUCQUVXWPLAYLJ-UMSFTDKQSA-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
logP9.7ALOGPS
logP12.13ChemAxon
logS-7.5ALOGPS
pKa (Strongest Acidic)14.58ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count33ChemAxon
Refractivity172.2 m³·mol⁻¹ChemAxon
Polarizability76.63 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, Positivesplash10-007d-9344454000-493096017f12d91c10a9View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS ("DG(i-20:0/i-13:0/0:0),1TMS,#1" TMS) - 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, Positivesplash10-0udi-0000009000-49b2b159cdae957b2e78View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01b9-0099071000-444e3db666984b8b207bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gi0-0099036000-bc01edc2de5fb66b7d2bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03e9-1089080000-3276f41f3207812e274fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-3195010000-15bae7e1aca1df1cb2e0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03dl-1596000000-ba490536fa00e65a7354View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000009000-e0eb2565984ef7efb01aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01b9-0099071000-c534c65e84e731affb33View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gi0-0099036000-1002ea47acc1da17b3e4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-007k-1961060000-cf261e4d3cb01e68116cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kb-3933010000-8a93905512977cfbd5caView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052b-9521000000-3cb82e0f98dd704d4529View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000009000-cdf45767eab8a4271d53View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000009000-cdf45767eab8a4271d53View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-0099001000-369b4080ef2dd5985bd9View in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0094139
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB066095
KNApSAcK IDNot Available
Chemspider ID74858549
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131802651
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available