Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:40:39 UTC
Update Date2022-03-07 02:52:48 UTC
HMDB IDHMDB0031049
Secondary Accession Numbers
  • HMDB31049
Metabolite Identification
Common NameAvocadyne 4-acetate
DescriptionAvocadyne 4-acetate 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 Avocadyne 4-acetate.
Structure
Data?1563862075
Synonyms
ValueSource
Avocadyne 4-acetic acidGenerator
Chemical FormulaC19H34O4
Average Molecular Weight326.4709
Monoisotopic Molecular Weight326.245709576
IUPAC Name1,2-dihydroxyheptadec-16-yn-4-yl acetate
Traditional Name1,2-dihydroxyheptadec-16-yn-4-yl acetate
CAS Registry Number28884-46-0
SMILES
CC(=O)OC(CCCCCCCCCCCC#C)CC(O)CO
InChI Identifier
InChI=1S/C19H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-19(23-17(2)21)15-18(22)16-20/h1,18-20,22H,4-16H2,2H3
InChI KeyFHGZOCAZNHYWAL-UHFFFAOYSA-N
Chemical Taxonomy
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
  • 1,2-diol
  • Carboxylic acid ester
  • Secondary alcohol
  • Carboxylic acid derivative
  • Acetylide
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Organic oxide
  • Alcohol
  • Organic oxygen compound
  • Carbonyl group
  • Organooxygen compound
  • Primary alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Process
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.7 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.012 g/LALOGPS
logP4.48ALOGPS
logP3.68ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)14.21ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity92.55 m³·mol⁻¹ChemAxon
Polarizability40.17 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+183.32931661259
DarkChem[M-H]-181.13431661259
DeepCCS[M+H]+175.59830932474
DeepCCS[M-H]-173.2430932474
DeepCCS[M-2H]-206.73130932474
DeepCCS[M+Na]+181.80430932474
AllCCS[M+H]+191.132859911
AllCCS[M+H-H2O]+188.432859911
AllCCS[M+NH4]+193.632859911
AllCCS[M+Na]+194.432859911
AllCCS[M-H]-185.732859911
AllCCS[M+Na-2H]-187.032859911
AllCCS[M+HCOO]-188.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Avocadyne 4-acetateCC(=O)OC(CCCCCCCCCCCC#C)CC(O)CO3319.9Standard polar33892256
Avocadyne 4-acetateCC(=O)OC(CCCCCCCCCCCC#C)CC(O)CO2292.3Standard non polar33892256
Avocadyne 4-acetateCC(=O)OC(CCCCCCCCCCCC#C)CC(O)CO2400.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Avocadyne 4-acetate,1TMS,isomer #1C#CCCCCCCCCCCCC(CC(CO)O[Si](C)(C)C)OC(C)=O2423.7Semi standard non polar33892256
Avocadyne 4-acetate,1TMS,isomer #2C#CCCCCCCCCCCCC(CC(O)CO[Si](C)(C)C)OC(C)=O2436.6Semi standard non polar33892256
Avocadyne 4-acetate,2TMS,isomer #1C#CCCCCCCCCCCCC(CC(CO[Si](C)(C)C)O[Si](C)(C)C)OC(C)=O2457.5Semi standard non polar33892256
Avocadyne 4-acetate,1TBDMS,isomer #1C#CCCCCCCCCCCCC(CC(CO)O[Si](C)(C)C(C)(C)C)OC(C)=O2670.8Semi standard non polar33892256
Avocadyne 4-acetate,1TBDMS,isomer #2C#CCCCCCCCCCCCC(CC(O)CO[Si](C)(C)C(C)(C)C)OC(C)=O2677.2Semi standard non polar33892256
Avocadyne 4-acetate,2TBDMS,isomer #1C#CCCCCCCCCCCCC(CC(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(C)=O2936.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Avocadyne 4-acetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-08fu-9351000000-4756b0322b7de39cb7372017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Avocadyne 4-acetate GC-MS (2 TMS) - 70eV, Positivesplash10-05tf-9422200000-60fe39348eb17d70ae7f2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Avocadyne 4-acetate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Avocadyne 4-acetate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Avocadyne 4-acetate 10V, Positive-QTOFsplash10-05r0-1098000000-9f7317d20e64dee4332f2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Avocadyne 4-acetate 20V, Positive-QTOFsplash10-014l-3291000000-00f66dfce376a534a4cb2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Avocadyne 4-acetate 40V, Positive-QTOFsplash10-01bc-6690000000-3af06f3bc8eaee87364e2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Avocadyne 4-acetate 10V, Negative-QTOFsplash10-004i-3098000000-230d4298856983921a902015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Avocadyne 4-acetate 20V, Negative-QTOFsplash10-0a4i-7092000000-7e2436a36255171311522015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Avocadyne 4-acetate 40V, Negative-QTOFsplash10-0a4l-9050000000-f70c39e3975251a8ca6e2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Avocadyne 4-acetate 10V, Positive-QTOFsplash10-0670-0091000000-084673af2d402a56fe852021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Avocadyne 4-acetate 20V, Positive-QTOFsplash10-00kk-3290000000-a46d8ee2a7445ecf56212021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Avocadyne 4-acetate 40V, Positive-QTOFsplash10-052k-9410000000-b8bdf48ae6d8a2b7f0f92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Avocadyne 4-acetate 10V, Negative-QTOFsplash10-0a4i-9000000000-8d2fe7d6582beda59b462021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Avocadyne 4-acetate 20V, Negative-QTOFsplash10-0a4i-9010000000-0942844917c57b10e15f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Avocadyne 4-acetate 40V, Negative-QTOFsplash10-0a4i-9010000000-317cf9a8bfb25ab397142021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB003044
KNApSAcK IDNot Available
Chemspider ID22943408
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound45782986
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1824411
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.