Showing metabocard for Resolvin D5 (BMDB0004038)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:07:22 UTC
Update Date2020-04-22 15:13:09 UTC
BMDB IDBMDB0004038
Secondary Accession Numbers
  • BMDB04038
Metabolite Identification
Common NameResolvin D5
DescriptionResolvin D5, also known as RVD5, belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms. Based on a literature review a significant number of articles have been published on Resolvin D5.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(5Z,7S,8E,10Z,13Z,15Z,17S,19Z)-7,17-Dihydroxydocosahexaenoic acidHMDB
7S,17S-Dihydroxy-5Z,8E,10Z,13Z,15E,19Z-docosahexaenoic acidHMDB
RVD5HMDB
(5Z,7S,8E,10Z,13Z,15Z,17S,19Z)-7,17-DihydroxydocosahexaenoateHMDB
7S,17S-Dihydroxy-5Z,8E,10Z,13Z,15E,19Z-docosahexaenoateHMDB
7S,17S-Dihydroxy-docosa-5Z,8E,10Z,13Z,15E,19Z-hexaenoateHMDB
7S,17S-Dihydroxy-docosa-5Z,8E,10Z,13Z,15E,19Z-hexaenoic acidHMDB
RVD5 ResolvinHMDB
Chemical FormulaC22H32O4
Average Molecular Weight360.4871
Monoisotopic Molecular Weight360.230059512
IUPAC Name(5Z,7S,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoic acid
Traditional Nameresolvin D5
CAS Registry NumberNot Available
SMILES
CC\C=C/C[C@H](O)\C=C\C=C/C\C=C/C=C/[C@@H](O)\C=C/CCCC(O)=O
InChI Identifier
InChI=1S/C22H32O4/c1-2-3-10-15-20(23)16-11-7-5-4-6-8-12-17-21(24)18-13-9-14-19-22(25)26/h3,5-8,10-13,16-18,20-21,23-24H,2,4,9,14-15,19H2,1H3,(H,25,26)/b7-5-,8-6-,10-3-,16-11+,17-12+,18-13-/t20-,21+/m0/s1
InChI KeyJBRPFYYLEQERPG-XTIXYJHRSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentVery long-chain fatty acids
Alternative Parents
Substituents
  • Very long-chain fatty acid
  • Hydroxy fatty acid
  • Unsaturated fatty acid
  • Secondary alcohol
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Adiposome
  • 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
logP5ALOGPS
logP4.45ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)4.65ChemAxon
pKa (Strongest Basic)-1.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area77.76 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity114.27 m³·mol⁻¹ChemAxon
Polarizability41.13 ųChemAxon
Number of Rings0ChemAxon
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, Positivesplash10-0006-7497000000-b7bf96909f73d136c68aView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positivesplash10-01ri-9231480000-2aa13cd054c44db9d5e8View 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, Positivesplash10-002f-0019000000-08b0c244b169a61f401dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00ou-6189000000-32961e2108a04cf90da1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gcc-9380000000-a653a3dc80ab0c4ac518View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4l-0009000000-a75f3a8c2cfc9ee66e03View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052f-2139000000-7defd7413adf63454f47View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9141000000-6ffc4cc502aa7a86b91cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-052f-0029000000-9414c253e981a4975b75View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-006x-0149000000-845233fa76f668b7ea4eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00rw-9483000000-b4f89995229b79ac02b2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004l-0219000000-797e6d91be68e7ccba01View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-3579000000-e88fee59c6074de2d145View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-6971000000-4e7a7ff23f8b69d90d48View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Cytoplasm
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0004038
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023286
KNApSAcK IDNot Available
Chemspider ID17216247
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound16061139
PDB IDNot Available
ChEBI ID138645
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available