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Showing Compound (2E,5E,12Z,15Z)-1-Hydroxy-2,5,12,15-heneicosatetraen-4-one (FDB015678)

Record Information
Version1.0
Creation date2010-04-08 22:11:59 UTC
Update date2019-11-26 03:12:01 UTC
Primary IDFDB015678
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(2E,5E,12Z,15Z)-1-Hydroxy-2,5,12,15-heneicosatetraen-4-one
Description(2E,5E,12Z,15Z)-1-Hydroxy-2,5,12,15-heneicosatetraen-4-one belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. Based on a literature review a small amount of articles have been published on (2E,5E,12Z,15Z)-1-Hydroxy-2,5,12,15-heneicosatetraen-4-one.
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.00016 g/LALOGPS
logP6.46ALOGPS
logP6.61ChemAxon
logS-6.3ALOGPS
pKa (Strongest Acidic)15.59ChemAxon
pKa (Strongest Basic)-2.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity105.26 m³·mol⁻¹ChemAxon
Polarizability39.96 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC21H34O2
IUPAC name(2E,5E,12E,15E)-1-hydroxyhenicosa-2,5,12,15-tetraen-4-one
InChI IdentifierInChI=1S/C21H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(23)19-17-20-22/h6-7,9-10,16-19,22H,2-5,8,11-15,20H2,1H3/b7-6+,10-9+,18-16+,19-17+
InChI KeyQQWDVOVXGKHITR-MORWAMEYSA-N
Isomeric SMILESCCCCC\C=C\C\C=C\CCCCC\C=C\C(=O)\C=C\CO
Average Molecular Weight318.4935
Monoisotopic Molecular Weight318.255880332
Classification
Description Belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohols
Direct ParentLong-chain fatty alcohols
Alternative Parents
Substituents
  • Long chain fatty alcohol
  • Alpha,beta-unsaturated ketone
  • Enone
  • Acryloyl-group
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS(2E,5E,12Z,15Z)-1-Hydroxy-2,5,12,15-heneicosatetraen-4-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0r7s-6941000000-38d246a287046eb6566aSpectrum
Predicted GC-MS(2E,5E,12Z,15Z)-1-Hydroxy-2,5,12,15-heneicosatetraen-4-one, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-05di-7936000000-0e9ff7dcfed3ec82861bSpectrum
Predicted GC-MS(2E,5E,12Z,15Z)-1-Hydroxy-2,5,12,15-heneicosatetraen-4-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(2E,5E,12Z,15Z)-1-Hydroxy-2,5,12,15-heneicosatetraen-4-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0uxr-1029000000-eaa36e68a3de42000dda2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0gc0-8495000000-855219729190d595a4962016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0536-9680000000-e8aa972bea5815be45f02016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-2059000000-7c969b69e8a778a3014d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-067r-6094000000-db9d63215c763198b7252016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000x-9060000000-f8d08fa93261e039f0f32016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-3349000000-ea09001d7b0f1d3c8bfd2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00lr-9712000000-f45e513cc9d90ba92c1c2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05o3-9500000000-1339e034d35c4f5ae3442021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0029000000-aa03addc66f3de0dca232021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-9088000000-e63f935ef200c3a0fa7a2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9130000000-6f0ab09ea6325bc221752021-09-24View Spectrum
NMRNot Available
ChemSpider ID10722210
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID21964638
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36740
CRC / DFC (Dictionary of Food Compounds) IDKFN09-I:KFT60-V
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
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Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference