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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-03-23 04:39:43 UTC
Update Date2022-03-07 03:17:57 UTC
HMDB IDHMDB0062612
Secondary Accession Numbers
  • HMDB62612
Metabolite Identification
Common Name17-phenyl-18,19,20-trinor-prostaglandin E2
Description17-phenyl-18,19,20-trinor-prostaglandin E2, also known as 17-Phenyl-omega-trinor-pge2 or CL 116147, is classified as a member of the Prostaglandins and related compounds. Prostaglandins and related compounds 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. 17-phenyl-18,19,20-trinor-prostaglandin E2 is considered to be practically insoluble (in water) and acidic. 17-phenyl-18,19,20-trinor-prostaglandin E2 is an eicosanoid lipid molecule
Structure
Data?1563866336
Synonyms
ValueSource
17-Phenyl-18,19,20-trinor-pge2ChEBI
17-Phenyl-omega-trinor-pge2ChEBI
17-Phenyl-omega-trinor-prostaglandin e2ChEBI
17-Phenyltrinor-pge2ChEBI
17-Phenyltrinor-prostaglandin e2ChEBI
CL 116147ChEBI
17-Phenyl-omega-trinor pge2MeSH
17-Phenyltrinorprostaglandin e2MeSH
17-PH-Trinor-pge2MeSH
Chemical FormulaC23H30O5
Average Molecular Weight386.488
Monoisotopic Molecular Weight386.209324066
IUPAC Name(5Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxy-5-phenylpent-1-en-1-yl]-5-oxocyclopentyl]hept-5-enoic acid
Traditional Name17-phenyl-trinor-PGE2
CAS Registry NumberNot Available
SMILES
[H]\C(CCCC(O)=O)=C(/[H])C[C@@]1([H])C(=O)C[C@@]([H])(O)[C@]1([H])C(\[H])=C(/[H])[C@@]([H])(O)CCC1=CC=CC=C1
InChI Identifier
InChI=1S/C23H30O5/c24-18(13-12-17-8-4-3-5-9-17)14-15-20-19(21(25)16-22(20)26)10-6-1-2-7-11-23(27)28/h1,3-6,8-9,14-15,18-20,22,24,26H,2,7,10-13,16H2,(H,27,28)/b6-1-,15-14+/t18-,19+,20+,22+/m0/s1
InChI KeyFOBVMYJQWZOGGJ-XYRJXBATSA-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
  • Monocyclic benzene moiety
  • Cyclopentanol
  • Fatty acid
  • Benzenoid
  • Unsaturated fatty acid
  • Cyclic alcohol
  • Cyclic ketone
  • Secondary alcohol
  • Ketone
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic oxide
  • Alcohol
  • Carbonyl group
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.022 g/lALOGPS
LogP3.14ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP3.14ALOGPS
logP3.47ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)4.3ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area94.83 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity110.33 m³·mol⁻¹ChemAxon
Polarizability43.27 ųChemAxon
Number of Rings2ChemAxon
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]+195.54531661259
DarkChem[M-H]-188.19731661259
DeepCCS[M+H]+193.23330932474
DeepCCS[M-H]-191.40930932474
DeepCCS[M-2H]-225.27130932474
DeepCCS[M+Na]+199.04530932474
AllCCS[M+H]+199.832859911
AllCCS[M+H-H2O]+197.232859911
AllCCS[M+NH4]+202.232859911
AllCCS[M+Na]+202.932859911
AllCCS[M-H]-198.832859911
AllCCS[M+Na-2H]-200.332859911
AllCCS[M+HCOO]-202.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
17-phenyl-18,19,20-trinor-prostaglandin E2[H]\C(CCCC(O)=O)=C(/[H])C[C@@]1([H])C(=O)C[C@@]([H])(O)[C@]1([H])C(\[H])=C(/[H])[C@@]([H])(O)CCC1=CC=CC=C15061.4Standard polar33892256
17-phenyl-18,19,20-trinor-prostaglandin E2[H]\C(CCCC(O)=O)=C(/[H])C[C@@]1([H])C(=O)C[C@@]([H])(O)[C@]1([H])C(\[H])=C(/[H])[C@@]([H])(O)CCC1=CC=CC=C13031.1Standard non polar33892256
17-phenyl-18,19,20-trinor-prostaglandin E2[H]\C(CCCC(O)=O)=C(/[H])C[C@@]1([H])C(=O)C[C@@]([H])(O)[C@]1([H])C(\[H])=C(/[H])[C@@]([H])(O)CCC1=CC=CC=C13251.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
17-phenyl-18,19,20-trinor-prostaglandin E2,1TMS,isomer #1C[Si](C)(C)OC(=O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCC1=CC=CC=C13238.6Semi standard non polar33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,1TMS,isomer #2C[Si](C)(C)O[C@@H]1CC(=O)[C@H](C/C=C\CCCC(=O)O)[C@H]1/C=C/[C@@H](O)CCC1=CC=CC=C13223.5Semi standard non polar33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,1TMS,isomer #3C[Si](C)(C)O[C@H](/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O)CCC1=CC=CC=C13285.3Semi standard non polar33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,1TMS,isomer #4C[Si](C)(C)OC1=C(C/C=C\CCCC(=O)O)[C@@H](/C=C/[C@@H](O)CCC2=CC=CC=C2)[C@H](O)C13221.4Semi standard non polar33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,1TMS,isomer #5C[Si](C)(C)OC1=C[C@@H](O)[C@H](/C=C/[C@@H](O)CCC2=CC=CC=C2)[C@H]1C/C=C\CCCC(=O)O3138.3Semi standard non polar33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,2TMS,isomer #1C[Si](C)(C)OC(=O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O[Si](C)(C)C)[C@@H]1/C=C/[C@@H](O)CCC1=CC=CC=C13152.3Semi standard non polar33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,2TMS,isomer #2C[Si](C)(C)OC(=O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@H](CCC1=CC=CC=C1)O[Si](C)(C)C3190.3Semi standard non polar33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,2TMS,isomer #3C[Si](C)(C)OC(=O)CCC/C=C\CC1=C(O[Si](C)(C)C)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCC1=CC=CC=C13180.1Semi standard non polar33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,2TMS,isomer #4C[Si](C)(C)OC(=O)CCC/C=C\C[C@H]1C(O[Si](C)(C)C)=C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCC1=CC=CC=C13115.0Semi standard non polar33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,2TMS,isomer #5C[Si](C)(C)O[C@H](/C=C/[C@H]1[C@H](O[Si](C)(C)C)CC(=O)[C@@H]1C/C=C\CCCC(=O)O)CCC1=CC=CC=C13154.2Semi standard non polar33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,2TMS,isomer #6C[Si](C)(C)OC1=C(C/C=C\CCCC(=O)O)[C@@H](/C=C/[C@@H](O)CCC2=CC=CC=C2)[C@H](O[Si](C)(C)C)C13189.3Semi standard non polar33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,2TMS,isomer #7C[Si](C)(C)OC1=C[C@@H](O[Si](C)(C)C)[C@H](/C=C/[C@@H](O)CCC2=CC=CC=C2)[C@H]1C/C=C\CCCC(=O)O3128.7Semi standard non polar33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,2TMS,isomer #8C[Si](C)(C)OC1=C(C/C=C\CCCC(=O)O)[C@@H](/C=C/[C@H](CCC2=CC=CC=C2)O[Si](C)(C)C)[C@H](O)C13199.8Semi standard non polar33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,2TMS,isomer #9C[Si](C)(C)OC1=C[C@@H](O)[C@H](/C=C/[C@H](CCC2=CC=CC=C2)O[Si](C)(C)C)[C@H]1C/C=C\CCCC(=O)O3114.5Semi standard non polar33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,3TMS,isomer #1C[Si](C)(C)OC(=O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O[Si](C)(C)C)[C@@H]1/C=C/[C@H](CCC1=CC=CC=C1)O[Si](C)(C)C3141.6Semi standard non polar33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,3TMS,isomer #2C[Si](C)(C)OC(=O)CCC/C=C\CC1=C(O[Si](C)(C)C)C[C@@H](O[Si](C)(C)C)[C@@H]1/C=C/[C@@H](O)CCC1=CC=CC=C13155.7Semi standard non polar33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,3TMS,isomer #3C[Si](C)(C)OC(=O)CCC/C=C\C[C@H]1C(O[Si](C)(C)C)=C[C@@H](O[Si](C)(C)C)[C@@H]1/C=C/[C@@H](O)CCC1=CC=CC=C13118.1Semi standard non polar33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,3TMS,isomer #4C[Si](C)(C)OC(=O)CCC/C=C\CC1=C(O[Si](C)(C)C)C[C@@H](O)[C@@H]1/C=C/[C@H](CCC1=CC=CC=C1)O[Si](C)(C)C3180.1Semi standard non polar33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,3TMS,isomer #5C[Si](C)(C)OC(=O)CCC/C=C\C[C@H]1C(O[Si](C)(C)C)=C[C@@H](O)[C@@H]1/C=C/[C@H](CCC1=CC=CC=C1)O[Si](C)(C)C3114.1Semi standard non polar33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,3TMS,isomer #6C[Si](C)(C)OC1=C(C/C=C\CCCC(=O)O)[C@@H](/C=C/[C@H](CCC2=CC=CC=C2)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C13174.7Semi standard non polar33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,3TMS,isomer #7C[Si](C)(C)OC1=C[C@@H](O[Si](C)(C)C)[C@H](/C=C/[C@H](CCC2=CC=CC=C2)O[Si](C)(C)C)[C@H]1C/C=C\CCCC(=O)O3125.1Semi standard non polar33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,4TMS,isomer #1C[Si](C)(C)OC(=O)CCC/C=C\CC1=C(O[Si](C)(C)C)C[C@@H](O[Si](C)(C)C)[C@@H]1/C=C/[C@H](CCC1=CC=CC=C1)O[Si](C)(C)C3176.4Semi standard non polar33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,4TMS,isomer #1C[Si](C)(C)OC(=O)CCC/C=C\CC1=C(O[Si](C)(C)C)C[C@@H](O[Si](C)(C)C)[C@@H]1/C=C/[C@H](CCC1=CC=CC=C1)O[Si](C)(C)C3119.9Standard non polar33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,4TMS,isomer #1C[Si](C)(C)OC(=O)CCC/C=C\CC1=C(O[Si](C)(C)C)C[C@@H](O[Si](C)(C)C)[C@@H]1/C=C/[C@H](CCC1=CC=CC=C1)O[Si](C)(C)C3365.0Standard polar33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,4TMS,isomer #2C[Si](C)(C)OC(=O)CCC/C=C\C[C@H]1C(O[Si](C)(C)C)=C[C@@H](O[Si](C)(C)C)[C@@H]1/C=C/[C@H](CCC1=CC=CC=C1)O[Si](C)(C)C3128.4Semi standard non polar33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,4TMS,isomer #2C[Si](C)(C)OC(=O)CCC/C=C\C[C@H]1C(O[Si](C)(C)C)=C[C@@H](O[Si](C)(C)C)[C@@H]1/C=C/[C@H](CCC1=CC=CC=C1)O[Si](C)(C)C2933.5Standard non polar33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,4TMS,isomer #2C[Si](C)(C)OC(=O)CCC/C=C\C[C@H]1C(O[Si](C)(C)C)=C[C@@H](O[Si](C)(C)C)[C@@H]1/C=C/[C@H](CCC1=CC=CC=C1)O[Si](C)(C)C3394.2Standard polar33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCC1=CC=CC=C13494.6Semi standard non polar33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@@H]1CC(=O)[C@H](C/C=C\CCCC(=O)O)[C@H]1/C=C/[C@@H](O)CCC1=CC=CC=C13432.4Semi standard non polar33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@H](/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O)CCC1=CC=CC=C13522.4Semi standard non polar33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=C(C/C=C\CCCC(=O)O)[C@@H](/C=C/[C@@H](O)CCC2=CC=CC=C2)[C@H](O)C13484.8Semi standard non polar33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=C[C@@H](O)[C@H](/C=C/[C@@H](O)CCC2=CC=CC=C2)[C@H]1C/C=C\CCCC(=O)O3377.3Semi standard non polar33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1/C=C/[C@@H](O)CCC1=CC=CC=C13644.9Semi standard non polar33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@H](CCC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C3688.0Semi standard non polar33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)CCC/C=C\CC1=C(O[Si](C)(C)C(C)(C)C)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCC1=CC=CC=C13681.0Semi standard non polar33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)CCC/C=C\C[C@H]1C(O[Si](C)(C)C(C)(C)C)=C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCC1=CC=CC=C13602.5Semi standard non polar33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)O[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)CCC1=CC=CC=C13622.5Semi standard non polar33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1=C(C/C=C\CCCC(=O)O)[C@@H](/C=C/[C@@H](O)CCC2=CC=CC=C2)[C@H](O[Si](C)(C)C(C)(C)C)C13649.0Semi standard non polar33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](/C=C/[C@@H](O)CCC2=CC=CC=C2)[C@H]1C/C=C\CCCC(=O)O3608.0Semi standard non polar33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1=C(C/C=C\CCCC(=O)O)[C@@H](/C=C/[C@H](CCC2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)[C@H](O)C13670.9Semi standard non polar33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1=C[C@@H](O)[C@H](/C=C/[C@H](CCC2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)[C@H]1C/C=C\CCCC(=O)O3578.1Semi standard non polar33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1/C=C/[C@H](CCC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C3820.6Semi standard non polar33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CCC/C=C\CC1=C(O[Si](C)(C)C(C)(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1/C=C/[C@@H](O)CCC1=CC=CC=C13836.5Semi standard non polar33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)CCC/C=C\C[C@H]1C(O[Si](C)(C)C(C)(C)C)=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1/C=C/[C@@H](O)CCC1=CC=CC=C13813.6Semi standard non polar33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)CCC/C=C\CC1=C(O[Si](C)(C)C(C)(C)C)C[C@@H](O)[C@@H]1/C=C/[C@H](CCC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C3858.6Semi standard non polar33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)CCC/C=C\C[C@H]1C(O[Si](C)(C)C(C)(C)C)=C[C@@H](O)[C@@H]1/C=C/[C@H](CCC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C3794.9Semi standard non polar33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1=C(C/C=C\CCCC(=O)O)[C@@H](/C=C/[C@H](CCC2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C13807.4Semi standard non polar33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](/C=C/[C@H](CCC2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)[C@H]1C/C=C\CCCC(=O)O3787.9Semi standard non polar33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCC/C=C\CC1=C(O[Si](C)(C)C(C)(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1/C=C/[C@H](CCC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C3968.7Semi standard non polar33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCC/C=C\CC1=C(O[Si](C)(C)C(C)(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1/C=C/[C@H](CCC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C3769.9Standard non polar33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCC/C=C\CC1=C(O[Si](C)(C)C(C)(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1/C=C/[C@H](CCC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C3581.8Standard polar33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CCC/C=C\C[C@H]1C(O[Si](C)(C)C(C)(C)C)=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1/C=C/[C@H](CCC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C3950.8Semi standard non polar33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CCC/C=C\C[C@H]1C(O[Si](C)(C)C(C)(C)C)=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1/C=C/[C@H](CCC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C3510.1Standard non polar33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CCC/C=C\C[C@H]1C(O[Si](C)(C)C(C)(C)C)=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1/C=C/[C@H](CCC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C3599.5Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 17-phenyl-18,19,20-trinor-prostaglandin E2 GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-4539000000-461b89516fbf1f6e34b92017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 17-phenyl-18,19,20-trinor-prostaglandin E2 GC-MS (3 TMS) - 70eV, Positivesplash10-000i-5300490000-84dfc5b32ef657825e272017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 17-phenyl-18,19,20-trinor-prostaglandin E2 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 - 17-phenyl-18,19,20-trinor-prostaglandin E2 10V, Positive-QTOFsplash10-0gb9-0009000000-81dee2130192ce38c4f72017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 17-phenyl-18,19,20-trinor-prostaglandin E2 20V, Positive-QTOFsplash10-0gbc-1249000000-2cf30472d4a5508d3aa02017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 17-phenyl-18,19,20-trinor-prostaglandin E2 40V, Positive-QTOFsplash10-000l-9611000000-e4ffe695790110503dc62017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 17-phenyl-18,19,20-trinor-prostaglandin E2 10V, Negative-QTOFsplash10-00kr-0009000000-c626c6b35007b755bef72017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 17-phenyl-18,19,20-trinor-prostaglandin E2 20V, Negative-QTOFsplash10-014r-0119000000-c1f8bdd7bf316a6957b62017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 17-phenyl-18,19,20-trinor-prostaglandin E2 40V, Negative-QTOFsplash10-0a4i-9453000000-3d360e7468fa4b158c6a2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 17-phenyl-18,19,20-trinor-prostaglandin E2 10V, Positive-QTOFsplash10-0ldi-0049000000-165ea80356b7cd78e84f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 17-phenyl-18,19,20-trinor-prostaglandin E2 20V, Positive-QTOFsplash10-1000-1297000000-9aef739770db663c079e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 17-phenyl-18,19,20-trinor-prostaglandin E2 40V, Positive-QTOFsplash10-0006-7953000000-2232fb9f1ffd92e600e72021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 17-phenyl-18,19,20-trinor-prostaglandin E2 10V, Negative-QTOFsplash10-000i-0029000000-6118cb1236beb822590f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 17-phenyl-18,19,20-trinor-prostaglandin E2 20V, Negative-QTOFsplash10-014i-0059000000-b0266902470ecabac67f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 17-phenyl-18,19,20-trinor-prostaglandin E2 40V, Negative-QTOFsplash10-0006-9657000000-fd4993dbded801d6efb82021-09-24Wishart 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 Compound5283068
PDB IDNot Available
ChEBI ID87820
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 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.