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Showing Compound (9Z,11S,16S)-1-Acetoxy-9,17-octadecadiene-12,14-diyne-11,16-diol (FDB018452)

Record Information
Version1.0
Creation date2010-04-08 22:13:43 UTC
Update date2019-11-26 03:16:11 UTC
Primary IDFDB018452
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(9Z,11S,16S)-1-Acetoxy-9,17-octadecadiene-12,14-diyne-11,16-diol
Description(9Z,11S,16S)-1-Acetoxy-9,17-octadecadiene-12,14-diyne-11,16-diol, also known as (9E)-11,16-dihydroxyoctadeca-9,17-dien-12,14-diyn-1-yl acetic acid, 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 (9Z,11S,16S)-1-Acetoxy-9,17-octadecadiene-12,14-diyne-11,16-diol.
CAS Number52691-49-3
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
(9E)-11,16-Dihydroxyoctadeca-9,17-dien-12,14-diyn-1-yl acetic acidHMDB
(9Z,11S,16S)-1-Acetoxy-9,17-octadecadiene-12,14-diyne-11,16-diolmanual
Predicted Properties
PropertyValueSource
Water Solubility0.0076 g/LALOGPS
logP4.27ALOGPS
logP3.82ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)13.03ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity98.31 m³·mol⁻¹ChemAxon
Polarizability40.13 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC20H28O4
IUPAC name(9E)-11,16-dihydroxyoctadeca-9,17-dien-12,14-diyn-1-yl acetate
InChI IdentifierInChI=1S/C20H28O4/c1-3-19(22)14-11-12-16-20(23)15-10-8-6-4-5-7-9-13-17-24-18(2)21/h3,10,15,19-20,22-23H,1,4-9,13,17H2,2H3/b15-10+
InChI KeyVVURZXYIXNNJCG-XNTDXEJSSA-N
Isomeric SMILESCC(=O)OCCCCCCCC\C=C\C(O)C#CC#CC(O)C=C
Average Molecular Weight332.4339
Monoisotopic Molecular Weight332.198759384
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
  • Fatty alcohol ester
  • Secondary alcohol
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • 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 - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 72.26%; H 8.49%; O 19.25%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]25D +178.8 (c, 9 in CHCl3)DFC
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS(9Z,11S,16S)-1-Acetoxy-9,17-octadecadiene-12,14-diyne-11,16-diol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-06xx-7494000000-4a4628674e9f074e67b0Spectrum
Predicted GC-MS(9Z,11S,16S)-1-Acetoxy-9,17-octadecadiene-12,14-diyne-11,16-diol, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9214500000-431553ff3b4917b89765Spectrum
Predicted GC-MS(9Z,11S,16S)-1-Acetoxy-9,17-octadecadiene-12,14-diyne-11,16-diol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00lr-1139000000-ea00ffc1298ce835d5492016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05gi-2592000000-315683dce7d9466c58a02016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kbg-7980000000-4008a662f8cff52083812016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-5139000000-23fe5d79ac8f48f0a11b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9112000000-0dc66fd9e96ac11e3a6c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9010000000-09cc57eec7a2f0bea5432016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-053r-4009000000-726e81124985954871b02021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000000-c01bbbf5bed889264ddb2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9020000000-1f2d9ffacf2abb6b492c2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-1398000000-eaa98b65071e50a5f2c42021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0axv-2091000000-45663eed686de4d4ec4b2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00nr-1970000000-b36edf3f03e0042ab00d2021-09-23View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB38966
CRC / DFC (Dictionary of Food Compounds) IDLKT16-G:LKT18-I
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
FoodReference
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