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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2013-05-01 17:29:40 UTC
Update Date2021-09-14 15:47:04 UTC
HMDB IDHMDB0060041
Secondary Accession Numbers
  • HMDB60041
Metabolite Identification
Common Name11b-PGE2
Description11b-PGE2 is a prostaglandins. 15-series prostaglandins (PGE2) and isoprostanes (isoPGE2) are robust biomarkers of oxidative stress, possess potent biological activity, and may be derived through cyclooxygenase or free radical pathways. Thus, their quantification is critical in understanding many biological process. Major brain PGE2/PGD2/isoPGE2 includes PGE2, entPGE2, 8-isoPGE2, 11b-PGE2, PGD2, and 15(R)-PGD2. (PMID: 21317107 )
Structure
Data?1563866008
Synonyms
ValueSource
11b-Pge2Generator
11Β-pge2Generator
Chemical FormulaC20H32O5
Average Molecular Weight352.4651
Monoisotopic Molecular Weight352.224974134
IUPAC Name(5Z)-7-[(1R,2R,3S)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]hept-5-enoic acid
Traditional Name11β-prostaglandin E2
CAS Registry NumberNot Available
SMILES
CCCCC[C@H](O)\C=C\[C@H]1[C@@H](O)CC(=O)[C@@H]1C\C=C/CCCC(O)=O
InChI Identifier
InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19-/m0/s1
InChI KeyXEYBRNLFEZDVAW-YUOXZBOXSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassEicosanoids
Direct ParentProstaglandins and related compounds
Alternative Parents
Substituents
  • Prostaglandin skeleton
  • Long-chain fatty acid
  • Hydroxy fatty acid
  • Cyclopentanol
  • Fatty acid
  • Unsaturated fatty acid
  • Cyclic alcohol
  • Ketone
  • Cyclic ketone
  • Secondary alcohol
  • Carboxylic acid
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.044 g/LALOGPS
logP3.31ALOGPS
logP3.23ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)4.3ChemAxon
pKa (Strongest Basic)-1.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area94.83 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity99.44 m³·mol⁻¹ChemAxon
Polarizability40.51 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+186.70431661259
DarkChem[M-H]-191.46331661259
DeepCCS[M+H]+197.82230932474
DeepCCS[M-H]-195.42730932474
DeepCCS[M-2H]-229.23730932474
DeepCCS[M+Na]+204.04930932474
AllCCS[M+H]+192.632859911
AllCCS[M+H-H2O]+189.932859911
AllCCS[M+NH4]+195.132859911
AllCCS[M+Na]+195.832859911
AllCCS[M-H]-191.232859911
AllCCS[M+Na-2H]-192.532859911
AllCCS[M+HCOO]-194.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
11b-PGE2CCCCC[C@H](O)\C=C\[C@H]1[C@@H](O)CC(=O)[C@@H]1C\C=C/CCCC(O)=O4382.1Standard polar33892256
11b-PGE2CCCCC[C@H](O)\C=C\[C@H]1[C@@H](O)CC(=O)[C@@H]1C\C=C/CCCC(O)=O2671.1Standard non polar33892256
11b-PGE2CCCCC[C@H](O)\C=C\[C@H]1[C@@H](O)CC(=O)[C@@H]1C\C=C/CCCC(O)=O2857.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
11b-PGE2,1TMS,isomer #1CCCCC[C@@H](/C=C/[C@H]1[C@@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C2825.3Semi standard non polar33892256
11b-PGE2,1TMS,isomer #2CCCCC[C@H](O)/C=C/[C@H]1[C@@H](O[Si](C)(C)C)CC(=O)[C@@H]1C/C=C\CCCC(=O)O2760.1Semi standard non polar33892256
11b-PGE2,1TMS,isomer #3CCCCC[C@H](O)/C=C/[C@H]1[C@@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C2777.3Semi standard non polar33892256
11b-PGE2,1TMS,isomer #4CCCCC[C@H](O)/C=C/[C@@H]1C(C/C=C\CCCC(=O)O)=C(O[Si](C)(C)C)C[C@@H]1O2792.8Semi standard non polar33892256
11b-PGE2,1TMS,isomer #5CCCCC[C@H](O)/C=C/[C@H]1[C@@H](O)C=C(O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O2715.1Semi standard non polar33892256
11b-PGE2,2TMS,isomer #1CCCCC[C@@H](/C=C/[C@H]1[C@@H](O[Si](C)(C)C)CC(=O)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C2722.0Semi standard non polar33892256
11b-PGE2,2TMS,isomer #2CCCCC[C@@H](/C=C/[C@H]1[C@@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C2783.0Semi standard non polar33892256
11b-PGE2,2TMS,isomer #3CCCCC[C@@H](/C=C/[C@@H]1C(C/C=C\CCCC(=O)O)=C(O[Si](C)(C)C)C[C@@H]1O)O[Si](C)(C)C2827.1Semi standard non polar33892256
11b-PGE2,2TMS,isomer #4CCCCC[C@@H](/C=C/[C@H]1[C@@H](O)C=C(O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C2726.3Semi standard non polar33892256
11b-PGE2,2TMS,isomer #5CCCCC[C@H](O)/C=C/[C@H]1[C@@H](O[Si](C)(C)C)CC(=O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C2721.7Semi standard non polar33892256
11b-PGE2,2TMS,isomer #6CCCCC[C@H](O)/C=C/[C@@H]1C(C/C=C\CCCC(=O)O)=C(O[Si](C)(C)C)C[C@@H]1O[Si](C)(C)C2793.1Semi standard non polar33892256
11b-PGE2,2TMS,isomer #7CCCCC[C@H](O)/C=C/[C@H]1[C@@H](O[Si](C)(C)C)C=C(O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O2747.3Semi standard non polar33892256
11b-PGE2,2TMS,isomer #8CCCCC[C@H](O)/C=C/[C@@H]1C(C/C=C\CCCC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@@H]1O2787.4Semi standard non polar33892256
11b-PGE2,2TMS,isomer #9CCCCC[C@H](O)/C=C/[C@H]1[C@@H](O)C=C(O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C2724.3Semi standard non polar33892256
11b-PGE2,3TMS,isomer #1CCCCC[C@@H](/C=C/[C@H]1[C@@H](O[Si](C)(C)C)CC(=O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C2711.5Semi standard non polar33892256
11b-PGE2,3TMS,isomer #2CCCCC[C@@H](/C=C/[C@@H]1C(C/C=C\CCCC(=O)O)=C(O[Si](C)(C)C)C[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C2781.6Semi standard non polar33892256
11b-PGE2,3TMS,isomer #3CCCCC[C@@H](/C=C/[C@H]1[C@@H](O[Si](C)(C)C)C=C(O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C2743.2Semi standard non polar33892256
11b-PGE2,3TMS,isomer #4CCCCC[C@@H](/C=C/[C@@H]1C(C/C=C\CCCC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@@H]1O)O[Si](C)(C)C2800.8Semi standard non polar33892256
11b-PGE2,3TMS,isomer #5CCCCC[C@@H](/C=C/[C@H]1[C@@H](O)C=C(O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C2734.4Semi standard non polar33892256
11b-PGE2,3TMS,isomer #6CCCCC[C@H](O)/C=C/[C@@H]1C(C/C=C\CCCC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@@H]1O[Si](C)(C)C2774.0Semi standard non polar33892256
11b-PGE2,3TMS,isomer #7CCCCC[C@H](O)/C=C/[C@H]1[C@@H](O[Si](C)(C)C)C=C(O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C2733.4Semi standard non polar33892256
11b-PGE2,4TMS,isomer #1CCCCC[C@@H](/C=C/[C@@H]1C(C/C=C\CCCC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C2794.8Semi standard non polar33892256
11b-PGE2,4TMS,isomer #1CCCCC[C@@H](/C=C/[C@@H]1C(C/C=C\CCCC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C2871.7Standard non polar33892256
11b-PGE2,4TMS,isomer #1CCCCC[C@@H](/C=C/[C@@H]1C(C/C=C\CCCC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C2843.1Standard polar33892256
11b-PGE2,4TMS,isomer #2CCCCC[C@@H](/C=C/[C@H]1[C@@H](O[Si](C)(C)C)C=C(O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C2769.5Semi standard non polar33892256
11b-PGE2,4TMS,isomer #2CCCCC[C@@H](/C=C/[C@H]1[C@@H](O[Si](C)(C)C)C=C(O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C2714.3Standard non polar33892256
11b-PGE2,4TMS,isomer #2CCCCC[C@@H](/C=C/[C@H]1[C@@H](O[Si](C)(C)C)C=C(O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C2917.3Standard polar33892256
11b-PGE2,1TBDMS,isomer #1CCCCC[C@@H](/C=C/[C@H]1[C@@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C(C)(C)C3071.9Semi standard non polar33892256
11b-PGE2,1TBDMS,isomer #2CCCCC[C@H](O)/C=C/[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)[C@@H]1C/C=C\CCCC(=O)O2962.4Semi standard non polar33892256
11b-PGE2,1TBDMS,isomer #3CCCCC[C@H](O)/C=C/[C@H]1[C@@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C3031.5Semi standard non polar33892256
11b-PGE2,1TBDMS,isomer #4CCCCC[C@H](O)/C=C/[C@@H]1C(C/C=C\CCCC(=O)O)=C(O[Si](C)(C)C(C)(C)C)C[C@@H]1O3056.6Semi standard non polar33892256
11b-PGE2,1TBDMS,isomer #5CCCCC[C@H](O)/C=C/[C@H]1[C@@H](O)C=C(O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O2956.7Semi standard non polar33892256
11b-PGE2,2TBDMS,isomer #1CCCCC[C@@H](/C=C/[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C(C)(C)C3207.8Semi standard non polar33892256
11b-PGE2,2TBDMS,isomer #2CCCCC[C@@H](/C=C/[C@H]1[C@@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3289.1Semi standard non polar33892256
11b-PGE2,2TBDMS,isomer #3CCCCC[C@@H](/C=C/[C@@H]1C(C/C=C\CCCC(=O)O)=C(O[Si](C)(C)C(C)(C)C)C[C@@H]1O)O[Si](C)(C)C(C)(C)C3290.5Semi standard non polar33892256
11b-PGE2,2TBDMS,isomer #4CCCCC[C@@H](/C=C/[C@H]1[C@@H](O)C=C(O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C(C)(C)C3207.1Semi standard non polar33892256
11b-PGE2,2TBDMS,isomer #5CCCCC[C@H](O)/C=C/[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C3197.1Semi standard non polar33892256
11b-PGE2,2TBDMS,isomer #6CCCCC[C@H](O)/C=C/[C@@H]1C(C/C=C\CCCC(=O)O)=C(O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C3236.4Semi standard non polar33892256
11b-PGE2,2TBDMS,isomer #7CCCCC[C@H](O)/C=C/[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O3198.7Semi standard non polar33892256
11b-PGE2,2TBDMS,isomer #8CCCCC[C@H](O)/C=C/[C@@H]1C(C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C[C@@H]1O3275.5Semi standard non polar33892256
11b-PGE2,2TBDMS,isomer #9CCCCC[C@H](O)/C=C/[C@H]1[C@@H](O)C=C(O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C3205.0Semi standard non polar33892256
11b-PGE2,3TBDMS,isomer #1CCCCC[C@@H](/C=C/[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3438.1Semi standard non polar33892256
11b-PGE2,3TBDMS,isomer #2CCCCC[C@@H](/C=C/[C@@H]1C(C/C=C\CCCC(=O)O)=C(O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3460.1Semi standard non polar33892256
11b-PGE2,3TBDMS,isomer #3CCCCC[C@@H](/C=C/[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C(C)(C)C3450.1Semi standard non polar33892256
11b-PGE2,3TBDMS,isomer #4CCCCC[C@@H](/C=C/[C@@H]1C(C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C[C@@H]1O)O[Si](C)(C)C(C)(C)C3520.4Semi standard non polar33892256
11b-PGE2,3TBDMS,isomer #5CCCCC[C@@H](/C=C/[C@H]1[C@@H](O)C=C(O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3460.0Semi standard non polar33892256
11b-PGE2,3TBDMS,isomer #6CCCCC[C@H](O)/C=C/[C@@H]1C(C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C3464.0Semi standard non polar33892256
11b-PGE2,3TBDMS,isomer #7CCCCC[C@H](O)/C=C/[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C3450.9Semi standard non polar33892256
11b-PGE2,4TBDMS,isomer #1CCCCC[C@@H](/C=C/[C@@H]1C(C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3648.3Semi standard non polar33892256
11b-PGE2,4TBDMS,isomer #1CCCCC[C@@H](/C=C/[C@@H]1C(C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3490.1Standard non polar33892256
11b-PGE2,4TBDMS,isomer #1CCCCC[C@@H](/C=C/[C@@H]1C(C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3150.4Standard polar33892256
11b-PGE2,4TBDMS,isomer #2CCCCC[C@@H](/C=C/[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3645.5Semi standard non polar33892256
11b-PGE2,4TBDMS,isomer #2CCCCC[C@@H](/C=C/[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3215.8Standard non polar33892256
11b-PGE2,4TBDMS,isomer #2CCCCC[C@@H](/C=C/[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3179.9Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 11b-PGE2 GC-MS (3 TMS) - 70eV, Positivesplash10-0umi-9311770000-eac85b65ca645fdff56e2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 11b-PGE2 GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 11b-PGE2 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 - 11b-PGE2 10V, Positive-QTOFsplash10-00kr-0019000000-f68c6b496bc66132ac052019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 11b-PGE2 20V, Positive-QTOFsplash10-00kr-3197000000-5c1986771d855fb6ed902019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 11b-PGE2 40V, Positive-QTOFsplash10-000i-9210000000-12fff721757996d80d142019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 11b-PGE2 10V, Negative-QTOFsplash10-0ue9-0009000000-8f0c944be1857e3364762019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 11b-PGE2 20V, Negative-QTOFsplash10-0f89-2059000000-3515e7355791e5a9219f2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 11b-PGE2 40V, Negative-QTOFsplash10-0a4i-9430000000-8cbabd2bf835ca82e9172019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 11b-PGE2 10V, Positive-QTOFsplash10-014i-0009000000-ad725525d25ad576536d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 11b-PGE2 20V, Positive-QTOFsplash10-014i-4289000000-1d06c57536d9cf1761f92021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 11b-PGE2 40V, Positive-QTOFsplash10-014u-9800000000-a2144167462af022d6f92021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 11b-PGE2 10V, Negative-QTOFsplash10-00lr-0049000000-1d1e45c7e0b65ddd683e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 11b-PGE2 20V, Negative-QTOFsplash10-001i-0097000000-dcf0f9c62138180378632021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 11b-PGE2 40V, Negative-QTOFsplash10-001i-8590000000-6ae1006cdd7f503886982021-10-12Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.00013 +/- 0.000006 uMAdult (>18 years old)BothNormal details
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 Compound5283061
PDB IDNot Available
ChEBI ID89581
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. Quehenberger O, Armando AM, Brown AH, Milne SB, Myers DS, Merrill AH, Bandyopadhyay S, Jones KN, Kelly S, Shaner RL, Sullards CM, Wang E, Murphy RC, Barkley RM, Leiker TJ, Raetz CR, Guan Z, Laird GM, Six DA, Russell DW, McDonald JG, Subramaniam S, Fahy E, Dennis EA: Lipidomics reveals a remarkable diversity of lipids in human plasma. J Lipid Res. 2010 Nov;51(11):3299-305. doi: 10.1194/jlr.M009449. Epub 2010 Jul 29. [PubMed:20671299 ]
  2. Brose SA, Thuen BT, Golovko MY: LC/MS/MS method for analysis of E(2) series prostaglandins and isoprostanes. J Lipid Res. 2011 Apr;52(4):850-9. doi: 10.1194/jlr.D013441. Epub 2011 Feb 10. [PubMed:21317107 ]
  3. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  4. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  5. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  6. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  7. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.