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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:40:36 UTC
Update Date2022-03-07 02:52:48 UTC
HMDB IDHMDB0031043
Secondary Accession Numbers
  • HMDB31043
Metabolite Identification
Common NameAvocadene 1-acetate
DescriptionAvocadene 1-acetate, also known as 2,4-dihydroxy-hdeac, 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 Avocadene 1-acetate.
Structure
Data?1563862074
Synonyms
ValueSource
Avocadene 1-acetic acidGenerator
2,4-Dihydroxyheptadec-16-enyl acetateHMDB
2,4-Dihydroxy-hdeacHMDB
Chemical FormulaC19H36O4
Average Molecular Weight328.4867
Monoisotopic Molecular Weight328.26135964
IUPAC Name2,4-dihydroxyheptadec-16-en-1-yl acetate
Traditional Name2,4-dihydroxyheptadec-16-en-1-yl acetate
CAS Registry Number24607-09-8
SMILES
CC(=O)OCC(O)CC(O)CCCCCCCCCCCC=C
InChI Identifier
InChI=1S/C19H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(21)15-19(22)16-23-17(2)20/h3,18-19,21-22H,1,4-16H2,2H3
InChI KeyNLBYRERHXBTBBR-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
  • 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
Physiological effectNot Available
Disposition
Process
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point58 - 59 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.19 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0034 g/LALOGPS
logP4.74ALOGPS
logP4.19ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)14.3ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count17ChemAxon
Refractivity94.13 m³·mol⁻¹ChemAxon
Polarizability40.89 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]+185.23131661259
DarkChem[M-H]-182.43531661259
DeepCCS[M+H]+178.78630932474
DeepCCS[M-H]-176.42830932474
DeepCCS[M-2H]-210.13330932474
DeepCCS[M+Na]+185.30630932474
AllCCS[M+H]+191.532859911
AllCCS[M+H-H2O]+188.832859911
AllCCS[M+NH4]+194.032859911
AllCCS[M+Na]+194.732859911
AllCCS[M-H]-186.332859911
AllCCS[M+Na-2H]-187.932859911
AllCCS[M+HCOO]-189.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Avocadene 1-acetateCC(=O)OCC(O)CC(O)CCCCCCCCCCCC=C3470.3Standard polar33892256
Avocadene 1-acetateCC(=O)OCC(O)CC(O)CCCCCCCCCCCC=C2259.8Standard non polar33892256
Avocadene 1-acetateCC(=O)OCC(O)CC(O)CCCCCCCCCCCC=C2456.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Avocadene 1-acetate,1TMS,isomer #1C=CCCCCCCCCCCCC(O)CC(COC(C)=O)O[Si](C)(C)C2416.7Semi standard non polar33892256
Avocadene 1-acetate,1TMS,isomer #2C=CCCCCCCCCCCCC(CC(O)COC(C)=O)O[Si](C)(C)C2421.0Semi standard non polar33892256
Avocadene 1-acetate,2TMS,isomer #1C=CCCCCCCCCCCCC(CC(COC(C)=O)O[Si](C)(C)C)O[Si](C)(C)C2446.6Semi standard non polar33892256
Avocadene 1-acetate,1TBDMS,isomer #1C=CCCCCCCCCCCCC(O)CC(COC(C)=O)O[Si](C)(C)C(C)(C)C2667.7Semi standard non polar33892256
Avocadene 1-acetate,1TBDMS,isomer #2C=CCCCCCCCCCCCC(CC(O)COC(C)=O)O[Si](C)(C)C(C)(C)C2676.2Semi standard non polar33892256
Avocadene 1-acetate,2TBDMS,isomer #1C=CCCCCCCCCCCCC(CC(COC(C)=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2939.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Avocadene 1-acetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-03dl-9371000000-1ccef8d0c9a0f022fce52017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Avocadene 1-acetate GC-MS (2 TMS) - 70eV, Positivesplash10-0006-9111200000-2075aa48eec9a1043b5d2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Avocadene 1-acetate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Avocadene 1-acetate , positive-QTOFsplash10-000t-9500000000-0859d38621f981c443ff2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Avocadene 1-acetate , positive-QTOFsplash10-0532-9300000000-cb6f5cc88cca709f8e802017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Avocadene 1-acetate , positive-QTOFsplash10-000t-9720000000-e79c4447c5096cc4a83f2017-09-14HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Avocadene 1-acetate 10V, Positive-QTOFsplash10-03fr-1189000000-3140121af6c80eb89eba2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Avocadene 1-acetate 20V, Positive-QTOFsplash10-0wml-1591000000-f05a0f372e9439fc06fb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Avocadene 1-acetate 40V, Positive-QTOFsplash10-052f-7890000000-f67fb583d8929a46be6a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Avocadene 1-acetate 10V, Negative-QTOFsplash10-0a6r-9146000000-a0fa6484055f7e6ad2052016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Avocadene 1-acetate 20V, Negative-QTOFsplash10-0a4i-9130000000-110700e79802879a6d9e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Avocadene 1-acetate 40V, Negative-QTOFsplash10-0a4i-9010000000-147a645d965d1bd58a1e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Avocadene 1-acetate 10V, Negative-QTOFsplash10-0a4i-9241000000-2b1d3d18f17aa60349ff2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Avocadene 1-acetate 20V, Negative-QTOFsplash10-066r-7090000000-f260dd49e835e8a05dd62021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Avocadene 1-acetate 40V, Negative-QTOFsplash10-052r-6090000000-3d5da1fa53aab5b790062021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Avocadene 1-acetate 10V, Positive-QTOFsplash10-01t9-3269000000-548815694916d3eccf082021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Avocadene 1-acetate 20V, Positive-QTOFsplash10-0i0c-6491000000-f9750369c3f10d12d7092021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Avocadene 1-acetate 40V, Positive-QTOFsplash10-0apj-9200000000-641f739464bce907df5f2021-09-25Wishart 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 IDFDB003038
KNApSAcK IDNot Available
Chemspider ID2859785
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3624980
PDB IDNot Available
ChEBI ID967297
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1588261
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.