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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-02-24 01:29:32 UTC
Update Date2022-03-07 03:17:49 UTC
HMDB IDHMDB0062185
Secondary Accession Numbers
  • HMDB62185
Metabolite Identification
Common Name1-alkyl-2-acylglycerophosphoethanolamine
Description1-Alkyl-2-acylglycerophosphoethanolamine belongs to the class of organic compounds known as 2-acyl-sn-glycero-3-phosphoethanolamines. These are glycerophoethanolamines in which the glycerol is esterified with a fatty acid at O-2 position, and linked at position 3 to a phosphoethanolamine. 1-Alkyl-2-acylglycerophosphoethanolamine is a very strong basic compound (based on its pKa).
Structure
Data?1563866276
SynonymsNot Available
Chemical FormulaC6H14NO7P
Average Molecular Weight243.152
Monoisotopic Molecular Weight243.050788793
IUPAC Name(2-aminoethoxy)[(2R)-2-(formyloxy)-3-hydroxypropoxy]phosphinic acid
Traditional Name2-aminoethoxy((2R)-2-(formyloxy)-3-hydroxypropoxy)phosphinic acid
CAS Registry NumberNot Available
SMILES
[H][C@@](CO)(COP(O)(=O)OCCN)OC=O
InChI Identifier
InChI=1S/C6H14NO7P/c7-1-2-13-15(10,11)14-4-6(3-8)12-5-9/h5-6,8H,1-4,7H2,(H,10,11)/t6-/m1/s1
InChI KeyMIVJYYBLTQGACL-ZCFIWIBFSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 2-acyl-sn-glycero-3-phosphoethanolamines. These are glycerophoethanolamines in which the glycerol is esterified with a fatty acid at O-2 position, and linked at position 3 to a phosphoethanolamine.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerophospholipids
Sub ClassGlycerophosphoethanolamines
Direct Parent2-acyl-sn-glycero-3-phosphoethanolamines
Alternative Parents
Substituents
  • 2-monoacyl-sn-glycero-3-phosphoethanolamine
  • Phosphoethanolamine
  • Dialkyl phosphate
  • Alkyl phosphate
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Amino acid or derivatives
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Primary alcohol
  • Primary amine
  • Primary aliphatic amine
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organic oxygen compound
  • Amine
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility24.2 g/lALOGPS
LogP-2.10ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-2.1ALOGPS
logP-3ChemAxon
logS-1ALOGPS
pKa (Strongest Acidic)1.87ChemAxon
pKa (Strongest Basic)10ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area128.31 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity48.48 m³·mol⁻¹ChemAxon
Polarizability20.77 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+141.28430932474
DeepCCS[M-H]-138.88830932474
DeepCCS[M-2H]-172.99530932474
DeepCCS[M+Na]+147.46830932474
AllCCS[M+H]+151.332859911
AllCCS[M+H-H2O]+148.132859911
AllCCS[M+NH4]+154.432859911
AllCCS[M+Na]+155.232859911
AllCCS[M-H]-148.432859911
AllCCS[M+Na-2H]-149.432859911
AllCCS[M+HCOO]-150.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-alkyl-2-acylglycerophosphoethanolamine[H][C@@](CO)(COP(O)(=O)OCCN)OC=O2459.6Standard polar33892256
1-alkyl-2-acylglycerophosphoethanolamine[H][C@@](CO)(COP(O)(=O)OCCN)OC=O1794.5Standard non polar33892256
1-alkyl-2-acylglycerophosphoethanolamine[H][C@@](CO)(COP(O)(=O)OCCN)OC=O1943.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1-alkyl-2-acylglycerophosphoethanolamine,1TMS,isomer #1C[Si](C)(C)OC[C@H](COP(=O)(O)OCCN)OC=O1949.3Semi standard non polar33892256
1-alkyl-2-acylglycerophosphoethanolamine,1TMS,isomer #2C[Si](C)(C)OP(=O)(OCCN)OC[C@@H](CO)OC=O1907.9Semi standard non polar33892256
1-alkyl-2-acylglycerophosphoethanolamine,1TMS,isomer #3C[Si](C)(C)NCCOP(=O)(O)OC[C@@H](CO)OC=O1997.8Semi standard non polar33892256
1-alkyl-2-acylglycerophosphoethanolamine,2TMS,isomer #1C[Si](C)(C)OC[C@H](COP(=O)(OCCN)O[Si](C)(C)C)OC=O1958.3Semi standard non polar33892256
1-alkyl-2-acylglycerophosphoethanolamine,2TMS,isomer #1C[Si](C)(C)OC[C@H](COP(=O)(OCCN)O[Si](C)(C)C)OC=O1893.1Standard non polar33892256
1-alkyl-2-acylglycerophosphoethanolamine,2TMS,isomer #1C[Si](C)(C)OC[C@H](COP(=O)(OCCN)O[Si](C)(C)C)OC=O3084.3Standard polar33892256
1-alkyl-2-acylglycerophosphoethanolamine,2TMS,isomer #2C[Si](C)(C)NCCOP(=O)(O)OC[C@@H](CO[Si](C)(C)C)OC=O2031.3Semi standard non polar33892256
1-alkyl-2-acylglycerophosphoethanolamine,2TMS,isomer #2C[Si](C)(C)NCCOP(=O)(O)OC[C@@H](CO[Si](C)(C)C)OC=O2083.8Standard non polar33892256
1-alkyl-2-acylglycerophosphoethanolamine,2TMS,isomer #2C[Si](C)(C)NCCOP(=O)(O)OC[C@@H](CO[Si](C)(C)C)OC=O3247.9Standard polar33892256
1-alkyl-2-acylglycerophosphoethanolamine,2TMS,isomer #3C[Si](C)(C)NCCOP(=O)(OC[C@@H](CO)OC=O)O[Si](C)(C)C2021.8Semi standard non polar33892256
1-alkyl-2-acylglycerophosphoethanolamine,2TMS,isomer #3C[Si](C)(C)NCCOP(=O)(OC[C@@H](CO)OC=O)O[Si](C)(C)C2075.2Standard non polar33892256
1-alkyl-2-acylglycerophosphoethanolamine,2TMS,isomer #3C[Si](C)(C)NCCOP(=O)(OC[C@@H](CO)OC=O)O[Si](C)(C)C2787.8Standard polar33892256
1-alkyl-2-acylglycerophosphoethanolamine,2TMS,isomer #4C[Si](C)(C)N(CCOP(=O)(O)OC[C@@H](CO)OC=O)[Si](C)(C)C2177.5Semi standard non polar33892256
1-alkyl-2-acylglycerophosphoethanolamine,2TMS,isomer #4C[Si](C)(C)N(CCOP(=O)(O)OC[C@@H](CO)OC=O)[Si](C)(C)C2157.4Standard non polar33892256
1-alkyl-2-acylglycerophosphoethanolamine,2TMS,isomer #4C[Si](C)(C)N(CCOP(=O)(O)OC[C@@H](CO)OC=O)[Si](C)(C)C3349.7Standard polar33892256
1-alkyl-2-acylglycerophosphoethanolamine,3TMS,isomer #1C[Si](C)(C)NCCOP(=O)(OC[C@@H](CO[Si](C)(C)C)OC=O)O[Si](C)(C)C2055.4Semi standard non polar33892256
1-alkyl-2-acylglycerophosphoethanolamine,3TMS,isomer #1C[Si](C)(C)NCCOP(=O)(OC[C@@H](CO[Si](C)(C)C)OC=O)O[Si](C)(C)C2134.4Standard non polar33892256
1-alkyl-2-acylglycerophosphoethanolamine,3TMS,isomer #1C[Si](C)(C)NCCOP(=O)(OC[C@@H](CO[Si](C)(C)C)OC=O)O[Si](C)(C)C2512.9Standard polar33892256
1-alkyl-2-acylglycerophosphoethanolamine,3TMS,isomer #2C[Si](C)(C)OC[C@H](COP(=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C)OC=O2206.9Semi standard non polar33892256
1-alkyl-2-acylglycerophosphoethanolamine,3TMS,isomer #2C[Si](C)(C)OC[C@H](COP(=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C)OC=O2216.9Standard non polar33892256
1-alkyl-2-acylglycerophosphoethanolamine,3TMS,isomer #2C[Si](C)(C)OC[C@H](COP(=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C)OC=O2968.7Standard polar33892256
1-alkyl-2-acylglycerophosphoethanolamine,3TMS,isomer #3C[Si](C)(C)OP(=O)(OCCN([Si](C)(C)C)[Si](C)(C)C)OC[C@@H](CO)OC=O2198.1Semi standard non polar33892256
1-alkyl-2-acylglycerophosphoethanolamine,3TMS,isomer #3C[Si](C)(C)OP(=O)(OCCN([Si](C)(C)C)[Si](C)(C)C)OC[C@@H](CO)OC=O2216.8Standard non polar33892256
1-alkyl-2-acylglycerophosphoethanolamine,3TMS,isomer #3C[Si](C)(C)OP(=O)(OCCN([Si](C)(C)C)[Si](C)(C)C)OC[C@@H](CO)OC=O2611.0Standard polar33892256
1-alkyl-2-acylglycerophosphoethanolamine,4TMS,isomer #1C[Si](C)(C)OC[C@H](COP(=O)(OCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)OC=O2234.7Semi standard non polar33892256
1-alkyl-2-acylglycerophosphoethanolamine,4TMS,isomer #1C[Si](C)(C)OC[C@H](COP(=O)(OCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)OC=O2235.9Standard non polar33892256
1-alkyl-2-acylglycerophosphoethanolamine,4TMS,isomer #1C[Si](C)(C)OC[C@H](COP(=O)(OCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)OC=O2409.9Standard polar33892256
1-alkyl-2-acylglycerophosphoethanolamine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@H](COP(=O)(O)OCCN)OC=O2160.1Semi standard non polar33892256
1-alkyl-2-acylglycerophosphoethanolamine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OP(=O)(OCCN)OC[C@@H](CO)OC=O2127.1Semi standard non polar33892256
1-alkyl-2-acylglycerophosphoethanolamine,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)NCCOP(=O)(O)OC[C@@H](CO)OC=O2209.2Semi standard non polar33892256
1-alkyl-2-acylglycerophosphoethanolamine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@H](COP(=O)(OCCN)O[Si](C)(C)C(C)(C)C)OC=O2365.5Semi standard non polar33892256
1-alkyl-2-acylglycerophosphoethanolamine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@H](COP(=O)(OCCN)O[Si](C)(C)C(C)(C)C)OC=O2286.4Standard non polar33892256
1-alkyl-2-acylglycerophosphoethanolamine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@H](COP(=O)(OCCN)O[Si](C)(C)C(C)(C)C)OC=O3128.4Standard polar33892256
1-alkyl-2-acylglycerophosphoethanolamine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCOP(=O)(O)OC[C@@H](CO[Si](C)(C)C(C)(C)C)OC=O2452.9Semi standard non polar33892256
1-alkyl-2-acylglycerophosphoethanolamine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCOP(=O)(O)OC[C@@H](CO[Si](C)(C)C(C)(C)C)OC=O2472.0Standard non polar33892256
1-alkyl-2-acylglycerophosphoethanolamine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCOP(=O)(O)OC[C@@H](CO[Si](C)(C)C(C)(C)C)OC=O3284.1Standard polar33892256
1-alkyl-2-acylglycerophosphoethanolamine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NCCOP(=O)(OC[C@@H](CO)OC=O)O[Si](C)(C)C(C)(C)C2445.3Semi standard non polar33892256
1-alkyl-2-acylglycerophosphoethanolamine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NCCOP(=O)(OC[C@@H](CO)OC=O)O[Si](C)(C)C(C)(C)C2461.2Standard non polar33892256
1-alkyl-2-acylglycerophosphoethanolamine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NCCOP(=O)(OC[C@@H](CO)OC=O)O[Si](C)(C)C(C)(C)C2890.2Standard polar33892256
1-alkyl-2-acylglycerophosphoethanolamine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(CCOP(=O)(O)OC[C@@H](CO)OC=O)[Si](C)(C)C(C)(C)C2595.0Semi standard non polar33892256
1-alkyl-2-acylglycerophosphoethanolamine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(CCOP(=O)(O)OC[C@@H](CO)OC=O)[Si](C)(C)C(C)(C)C2537.0Standard non polar33892256
1-alkyl-2-acylglycerophosphoethanolamine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(CCOP(=O)(O)OC[C@@H](CO)OC=O)[Si](C)(C)C(C)(C)C3324.5Standard polar33892256
1-alkyl-2-acylglycerophosphoethanolamine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCOP(=O)(OC[C@@H](CO[Si](C)(C)C(C)(C)C)OC=O)O[Si](C)(C)C(C)(C)C2682.5Semi standard non polar33892256
1-alkyl-2-acylglycerophosphoethanolamine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCOP(=O)(OC[C@@H](CO[Si](C)(C)C(C)(C)C)OC=O)O[Si](C)(C)C(C)(C)C2645.2Standard non polar33892256
1-alkyl-2-acylglycerophosphoethanolamine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCOP(=O)(OC[C@@H](CO[Si](C)(C)C(C)(C)C)OC=O)O[Si](C)(C)C(C)(C)C2772.2Standard polar33892256
1-alkyl-2-acylglycerophosphoethanolamine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC[C@H](COP(=O)(O)OCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)OC=O2861.6Semi standard non polar33892256
1-alkyl-2-acylglycerophosphoethanolamine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC[C@H](COP(=O)(O)OCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)OC=O2757.0Standard non polar33892256
1-alkyl-2-acylglycerophosphoethanolamine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC[C@H](COP(=O)(O)OCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)OC=O3083.0Standard polar33892256
1-alkyl-2-acylglycerophosphoethanolamine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OP(=O)(OCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)OC[C@@H](CO)OC=O2842.4Semi standard non polar33892256
1-alkyl-2-acylglycerophosphoethanolamine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OP(=O)(OCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)OC[C@@H](CO)OC=O2733.3Standard non polar33892256
1-alkyl-2-acylglycerophosphoethanolamine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OP(=O)(OCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)OC[C@@H](CO)OC=O2815.1Standard polar33892256
1-alkyl-2-acylglycerophosphoethanolamine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@H](COP(=O)(OCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC=O3089.1Semi standard non polar33892256
1-alkyl-2-acylglycerophosphoethanolamine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@H](COP(=O)(OCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC=O2851.5Standard non polar33892256
1-alkyl-2-acylglycerophosphoethanolamine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@H](COP(=O)(OCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC=O2736.4Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-alkyl-2-acylglycerophosphoethanolamine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0uec-4910000000-8e503235d69105371b732017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-alkyl-2-acylglycerophosphoethanolamine GC-MS (1 TMS) - 70eV, Positivesplash10-0udl-7940000000-93f77c30a003d17a4e0b2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-alkyl-2-acylglycerophosphoethanolamine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-alkyl-2-acylglycerophosphoethanolamine 10V, Positive-QTOFsplash10-0006-9220000000-b8569e74db98cfd144db2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-alkyl-2-acylglycerophosphoethanolamine 20V, Positive-QTOFsplash10-0006-9100000000-6292752e172b1887cbf62017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-alkyl-2-acylglycerophosphoethanolamine 40V, Positive-QTOFsplash10-0006-9000000000-b8f3e6910d9ce8c2a3972017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-alkyl-2-acylglycerophosphoethanolamine 10V, Negative-QTOFsplash10-0007-3980000000-8b1b7b972a9a2d280fd72017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-alkyl-2-acylglycerophosphoethanolamine 20V, Negative-QTOFsplash10-004l-9620000000-db44a7fa2e4a4f79cf742017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-alkyl-2-acylglycerophosphoethanolamine 40V, Negative-QTOFsplash10-01t9-9000000000-a69624022d6fe7865fb52017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-alkyl-2-acylglycerophosphoethanolamine 10V, Positive-QTOFsplash10-0006-2930000000-fad08670e6f6a5cf551c2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-alkyl-2-acylglycerophosphoethanolamine 20V, Positive-QTOFsplash10-0007-9400000000-ccef53294a3e832fb5952021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-alkyl-2-acylglycerophosphoethanolamine 40V, Positive-QTOFsplash10-0006-9000000000-40750835ecb064f4d48d2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-alkyl-2-acylglycerophosphoethanolamine 10V, Negative-QTOFsplash10-004l-5940000000-fd25bb003f0edfe5b3fc2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-alkyl-2-acylglycerophosphoethanolamine 20V, Negative-QTOFsplash10-01ox-3940000000-8c392b2af42092c22b872021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-alkyl-2-acylglycerophosphoethanolamine 40V, Negative-QTOFsplash10-004i-9000000000-adca9be744d22eeb12c12021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound57339178
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
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