Showing metabocard for 20-Hydroxy-PGF2a (BMDB0004049)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:07:28 UTC
Update Date2020-04-22 15:13:11 UTC
BMDB IDBMDB0004049
Secondary Accession Numbers
  • BMDB04049
Metabolite Identification
Common Name20-Hydroxy-PGF2a
Description20-Hydroxy-PGF2a 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. Based on a literature review very few articles have been published on 20-Hydroxy-PGF2a.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
20-Hydroxy-PGF2alphaHMDB
9S,11S,15S,20-Tetrahydroxy-5Z,13E-prostadienoateHMDB
9S,11S,15S,20-Tetrahydroxy-5Z,13E-prostadienoic acidHMDB
(5Z)-7-[(3R,5S)-2-[(1E,3S)-3,8-Dihydroxyoct-1-en-1-yl]-3,5-dihydroxycyclopentyl]hept-5-enoateHMDB
Chemical FormulaC20H34O6
Average Molecular Weight370.4804
Monoisotopic Molecular Weight370.23553882
IUPAC Name(5Z)-7-[(3R,5S)-2-[(1E,3S)-3,8-dihydroxyoct-1-en-1-yl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
Traditional Name20-hydroxy-PGF2a
CAS Registry NumberNot Available
SMILES
OCCCCC[C@H](O)\C=C\C1[C@H](O)C[C@H](O)C1C\C=C/CCCC(O)=O
InChI Identifier
InChI=1S/C20H34O6/c21-13-7-3-4-8-15(22)11-12-17-16(18(23)14-19(17)24)9-5-1-2-6-10-20(25)26/h1,5,11-12,15-19,21-24H,2-4,6-10,13-14H2,(H,25,26)/b5-1-,12-11+/t15-,16?,17?,18-,19+/m0/s1
InChI KeyXQXUYZDBZCLAQO-BFDMEJFDSA-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
  • Secondary alcohol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Alcohol
  • Primary alcohol
  • Carbonyl group
  • Organooxygen compound
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • Cytoplasm
  • Membrane
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.6ALOGPS
logP1.17ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)4.36ChemAxon
pKa (Strongest Basic)-1.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area118.22 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity102.4 m³·mol⁻¹ChemAxon
Polarizability42.09 ųChemAxon
Number of Rings1ChemAxon
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 (Non-derivatized) - 70eV, Positivesplash10-0ufs-3469000000-3f5a7231cd9b56fcebd1View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positivesplash10-006x-5200096000-ddce0e328076a6fe60b8View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0f79-0009000000-1d81707163f20b507508View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-1259000000-f6121b2ed0a3a0d74f72View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052o-9685000000-e42643c4019d54ff6c3dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0gb9-0009000000-a1b4bc08db3ab712c5cbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0uk9-0009000000-58c6c3a1c07703c62697View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9424000000-45a7ea56b9501fdba04dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0019000000-d2a5534feb9ee398345dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-5597000000-e389242415be41c2f926View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0awl-9600000000-178b4fb1e089fb46b2baView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0009000000-cd4fd4502522ad420988View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0le9-0029000000-e550fd86d0fc4b1d2248View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0540-6695000000-0c2fa2da89d82b1d11a1View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Cytoplasm
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0004049
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023291
KNApSAcK IDNot Available
Chemspider ID35013056
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53477777
PDB IDNot Available
ChEBI ID174935
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available