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Record Information
Version	2.0
Creation Date	2015-06-08 15:03:52 -0600
Update Date	2015-07-23 12:07:27 -0600
Secondary Accession Numbers	ECMDB23855
Identification
Name:	Protein tyrosine
Description
Structure	MOLSDFPDBSMILESInChI × Structure for #<Compound:0xa766aa9c> Close
Synonyms:	(-)-Prostaglandin e2 (15S)-Prostaglandin e2 (5Z,11a,13E,15S)-11,15-Dihydroxy-9-oxoprosta-5,13-dien-1-Oate (5Z,11a,13E,15S)-11,15-Dihydroxy-9-oxoprosta-5,13-dien-1-Oic acid (5Z,11alpha,13E,15S)-11,15-Dihydroxy-9-oxoprosta-5,13-dien-1-Oate (5Z,11alpha,13E,15S)-11,15-Dihydroxy-9-oxoprosta-5,13-dien-1-Oic acid (5Z,11α,13E,15S)-11,15-dihydroxy-9-oxoprosta-5,13-dien-1-Oate (5Z,11α,13E,15S)-11,15-dihydroxy-9-oxoprosta-5,13-dien-1-Oic acid (5Z,13E)-(15S)-11a,15-Dihydroxy-9-oxoprost-13-enoate (5Z,13E)-(15S)-11a,15-Dihydroxy-9-oxoprost-13-enoic acid (5Z,13E)-(15S)-11a,15-Dihydroxy-9-oxoprosta-5,13-dienoate (5Z,13E)-(15S)-11a,15-Dihydroxy-9-oxoprosta-5,13-dienoic acid (5Z,13E)-(15S)-11alpha,15-Dihydroxy-9-oxoprost-13-enoate (5Z,13E)-(15S)-11alpha,15-Dihydroxy-9-oxoprost-13-enoic acid (5Z,13E)-(15S)-11alpha,15-Dihydroxy-9-oxoprosta-5,13-dienoate (5Z,13E)-(15S)-11alpha,15-Dihydroxy-9-oxoprosta-5,13-dienoic acid (5Z,13E)-(15S)-11α,15-dihydroxy-9-oxoprost-13-enoate (5Z,13E)-(15S)-11α,15-dihydroxy-9-oxoprost-13-enoic acid (5Z,13E)-(15S)-11α,15-dihydroxy-9-oxoprosta-5,13-dienoate (5Z,13E)-(15S)-11α,15-dihydroxy-9-oxoprosta-5,13-dienoic acid (5Z,13E,15S)-11-a,15-Dihydroxy-9-oxoprost-5,13-dienoate (5Z,13E,15S)-11-a,15-Dihydroxy-9-oxoprost-5,13-dienoic acid (5Z,13E,15S)-11-alpha,15-Dihydroxy-9-oxoprost-5,13-dienoate (5Z,13E,15S)-11-alpha,15-Dihydroxy-9-oxoprost-5,13-dienoic acid (5Z,13E,15S)-11-α,15-Dihydroxy-9-oxoprost-5,13-dienoate (5Z,13E,15S)-11-α,15-Dihydroxy-9-oxoprost-5,13-dienoic acid (e,Z)-(1R,2R,3R)-7-(3-Hydroxy-2-((3S)-(3-hydroxy-1-octenyl))-5-oxocyclopentyl)-5-heptenoate (e,Z)-(1R,2R,3R)-7-(3-Hydroxy-2-((3S)-(3-hydroxy-1-octenyl))-5-oxocyclopentyl)-5-heptenoic acid (Z)-7-((1R,2R,3R)-3-Hydroxy-2-((S,e)-3-hydroxyoct-1-enyl)-5-oxocyclopentyl)hept-5-enoate (Z)-7-((1R,2R,3R)-3-Hydroxy-2-((S,e)-3-hydroxyoct-1-enyl)-5-oxocyclopentyl)hept-5-enoic acid 5-trans-PGE2 Dinoproston Dinoprostona Dinoprostonum Glandin L-Prostaglandin e2 Minprositin e2 Minprostin e2 PGE2 Prepidil Propess Prostaglandin e Prostaglandin e2a Prostaglandin e2alpha Prostaglandin e2α Prostarmon e Prostin Prostin e2
Chemical Formula:	C20H32O5
Weight:	Average: 352.4651 Monoisotopic: 352.224974134
InChI Key:	XEYBRNLFEZDVAW-ARSRFYASSA-N
InChI:	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
CAS number:	Not Available
IUPAC Name:	(5Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]hept-5-enoic acid
Traditional IUPAC Name:	dinoprostone
SMILES:	CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(O)=O
Chemical Taxonomy
Description	This compound 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.
Kingdom	Organic compounds
Super Class	Lipids and lipid-like molecules
Class	Fatty Acyls
Sub Class	Eicosanoids
Direct Parent	Prostaglandins and related compounds
Alternative Parents	Long-chain fatty acids Hydroxy fatty acids Unsaturated fatty acids Cyclopentanols Cyclic ketones Cyclic alcohols and derivatives Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
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 Framework	Aliphatic homomonocyclic compounds
External Descriptors	prostaglandins E (CHEBI:15551 ) Prostaglandins (C00584 ) Prostaglandins (LMFA03010003 )
Physical Properties
State:	Not Available
Charge:	-1
Melting point:	Not Available
Experimental Properties:	Property Value Source
Predicted Properties	Property Value Source Water Solubility 0.044 g/L ALOGPS logP 3.31 ALOGPS logP 3.23 ChemAxon logS -3.9 ALOGPS pKa (Strongest Acidic) 4.3 ChemAxon pKa (Strongest Basic) -1.6 ChemAxon Physiological Charge -1 ChemAxon Hydrogen Acceptor Count 5 ChemAxon Hydrogen Donor Count 3 ChemAxon Polar Surface Area 94.83 Ų ChemAxon Rotatable Bond Count 12 ChemAxon Refractivity 99.44 m³·mol⁻¹ ChemAxon Polarizability 41 ų ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter Yes ChemAxon Veber's Rule Yes ChemAxon MDDR-like Rule Yes ChemAxon
Biological Properties
Cellular Locations:	Membrane
Reactions:	Protein tyrosine phosphate + Water <> Protein tyrosine + Phosphate
SMPDB Pathways:	Not Available
KEGG Pathways:	Not Available
EcoCyc Pathways:	Not Available
Concentrations
	Not Available
Spectra
Spectra:	Spectrum Type Description Splash Key GC-MS GC-MS Spectrum - GC-MS (1 MEOX; 3 TMS) splash10-0059-4920000000-6108934d406ea4062761 View in MoNA GC-MS GC-MS Spectrum - GC-MS (Non-derivatized) splash10-0059-4920000000-6108934d406ea4062761 View in MoNA Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive splash10-0a73-5395000000-02aad995307bb6a67f94 View in MoNA Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive splash10-0ufu-9100850000-7394ff4333bcac154ae5 View in MoNA Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive Not Available View in JSpectraViewer Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive Not Available View in JSpectraViewer LC-MS/MS LC-MS/MS Spectrum - LC-ESI-QIT (4000Q TRAP, Applied Biosystems) 20V, Negative splash10-00yi-0398000000-41c3a62b076046d87381 View in MoNA LC-MS/MS LC-MS/MS Spectrum - LC-ESI-QIT (4000Q TRAP, Applied Biosystems) 25V, Negative splash10-00di-0495000000-df406a9e4cc995523a7e View in MoNA LC-MS/MS LC-MS/MS Spectrum - LC-ESI-QIT (4000Q TRAP, Applied Biosystems) 30V, Negative splash10-00dr-0592000000-928e66269ab2854faa42 View in MoNA LC-MS/MS LC-MS/MS Spectrum - LC-ESI-QIT (4000Q TRAP, Applied Biosystems) 35V, Negative splash10-00dr-0590000000-b364a55fc0598d9265b5 View in MoNA LC-MS/MS LC-MS/MS Spectrum - LC-ESI-QIT (4000Q TRAP, Applied Biosystems) 40V, Negative splash10-00dr-0890000000-b3a25d975f2a38d7e49f View in MoNA LC-MS/MS LC-MS/MS Spectrum - LC-ESI-QIT (4000Q TRAP, Applied Biosystems) 45V, Negative splash10-0079-0960000000-c67461d3bd965cbf289c View in MoNA LC-MS/MS LC-MS/MS Spectrum - LC-ESI-QIT (4000Q TRAP, Applied Biosystems) 50V, Negative splash10-000i-0920000000-830ad149a4fe8f36e211 View in MoNA LC-MS/MS LC-MS/MS Spectrum - LC-ESI-QIT (4000Q TRAP, Applied Biosystems) 55V, Negative splash10-07br-0910000000-35e5bd204c947e2c4bcc View in MoNA LC-MS/MS LC-MS/MS Spectrum - LC-ESI-QIT (4000Q TRAP, Applied Biosystems) 60V, Negative splash10-05fs-0900000000-573b0c5a4593210b387a View in MoNA LC-MS/MS LC-MS/MS Spectrum - LC-ESI-QIT , negative splash10-00yi-0398000000-612bce8f105beae0c5f2 View in MoNA LC-MS/MS LC-MS/MS Spectrum - LC-ESI-QIT , negative splash10-00di-0495000000-78584a9b664c5155b473 View in MoNA LC-MS/MS LC-MS/MS Spectrum - LC-ESI-QIT , negative splash10-00dr-0592000000-b37d658cf7b0d590aad4 View in MoNA LC-MS/MS LC-MS/MS Spectrum - LC-ESI-QIT , negative splash10-00dr-0590000000-985f93ab468aa6a8a1b8 View in MoNA LC-MS/MS LC-MS/MS Spectrum - LC-ESI-QIT , negative splash10-00dr-0890000000-5757ca5e8720a47086dc View in MoNA LC-MS/MS LC-MS/MS Spectrum - LC-ESI-QIT , negative splash10-0079-0960000000-c67461d3bd965cbf289c View in MoNA LC-MS/MS LC-MS/MS Spectrum - LC-ESI-QIT , negative splash10-000i-0920000000-830ad149a4fe8f36e211 View in MoNA LC-MS/MS LC-MS/MS Spectrum - LC-ESI-QIT , negative splash10-07br-0910000000-35e5bd204c947e2c4bcc View in MoNA LC-MS/MS LC-MS/MS Spectrum - LC-ESI-QIT , negative splash10-05fs-0900000000-573b0c5a4593210b387a View in MoNA LC-MS/MS LC-MS/MS Spectrum - LC-ESI-QQ , negative splash10-00di-0294000000-9d89acbe9e631d718a4b View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-00kr-0019000000-31e36b1c042e1f53c0af View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-014r-2197000000-e7ed45d4821537db0598 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-0lmv-9110000000-b4cb6476f830b7047f38 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Negative splash10-0udi-0019000000-a8c5f8d16d784c75721a View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-0kar-2159000000-92926ade35f53b386f30 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Negative splash10-0a4i-9421000000-f62f4a6586c94d0d622e View in MoNA 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 2D NMR [1H,13C] 2D NMR Spectrum Not Available View in JSpectraViewer
References
References:	Not Available
Synthesis Reference:	Not Available
Material Safety Data Sheet (MSDS)	Not Available
Links
External Links:	Resource Link CHEBI ID 15551 HMDB ID HMDB0001220 Pubchem Compound ID 5280360 Kegg ID C00585 ChemSpider ID 4444059 Wikipedia ID Prostaglandin_E2 BioCyc ID Not Available