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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:40:37 UTC
Update Date2022-03-07 02:52:48 UTC
HMDB IDHMDB0031044
Secondary Accession Numbers
  • HMDB31044
Metabolite Identification
Common NameAvocadene 2-acetate
DescriptionAvocadene 2-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 Avocadene 2-acetate.
Structure
Data?1563862074
Synonyms
ValueSource
Avocadene 2-acetic acidGenerator
Chemical FormulaC19H36O4
Average Molecular Weight328.4867
Monoisotopic Molecular Weight328.26135964
IUPAC Name1,4-dihydroxyheptadec-16-en-2-yl acetate
Traditional Name1,4-dihydroxyheptadec-16-en-2-yl acetate
CAS Registry Number51352-69-3
SMILES
CC(=O)OC(CO)CC(O)CCCCCCCCCCCC=C
InChI Identifier
InChI=1S/C19H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(22)15-19(16-20)23-17(2)21/h3,18-20,22H,1,4-16H2,2H3
InChI KeyLUIGTZGBXWZJAX-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
  • Primary alcohol
  • Organooxygen compound
  • Carbonyl group
  • 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 SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0029 g/LALOGPS
logP4.7ALOGPS
logP4.19ChemAxon
logS-5.1ALOGPS
pKa (Strongest Acidic)14.53ChemAxon
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
Polarizability40.72 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]+185.1231661259
DarkChem[M-H]-182.82331661259
DeepCCS[M+H]+181.47230932474
DeepCCS[M-H]-179.11430932474
DeepCCS[M-2H]-212.83430932474
DeepCCS[M+Na]+188.02430932474
AllCCS[M+H]+191.832859911
AllCCS[M+H-H2O]+189.132859911
AllCCS[M+NH4]+194.332859911
AllCCS[M+Na]+195.032859911
AllCCS[M-H]-186.632859911
AllCCS[M+Na-2H]-188.132859911
AllCCS[M+HCOO]-190.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Avocadene 2-acetateCC(=O)OC(CO)CC(O)CCCCCCCCCCCC=C3036.3Standard polar33892256
Avocadene 2-acetateCC(=O)OC(CO)CC(O)CCCCCCCCCCCC=C2235.2Standard non polar33892256
Avocadene 2-acetateCC(=O)OC(CO)CC(O)CCCCCCCCCCCC=C2387.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Avocadene 2-acetate,1TMS,isomer #1C=CCCCCCCCCCCCC(O)CC(CO[Si](C)(C)C)OC(C)=O2401.0Semi standard non polar33892256
Avocadene 2-acetate,1TMS,isomer #2C=CCCCCCCCCCCCC(CC(CO)OC(C)=O)O[Si](C)(C)C2381.9Semi standard non polar33892256
Avocadene 2-acetate,2TMS,isomer #1C=CCCCCCCCCCCCC(CC(CO[Si](C)(C)C)OC(C)=O)O[Si](C)(C)C2437.2Semi standard non polar33892256
Avocadene 2-acetate,1TBDMS,isomer #1C=CCCCCCCCCCCCC(O)CC(CO[Si](C)(C)C(C)(C)C)OC(C)=O2629.6Semi standard non polar33892256
Avocadene 2-acetate,1TBDMS,isomer #2C=CCCCCCCCCCCCC(CC(CO)OC(C)=O)O[Si](C)(C)C(C)(C)C2640.1Semi standard non polar33892256
Avocadene 2-acetate,2TBDMS,isomer #1C=CCCCCCCCCCCCC(CC(CO[Si](C)(C)C(C)(C)C)OC(C)=O)O[Si](C)(C)C(C)(C)C2917.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Avocadene 2-acetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-03dl-9661000000-26b3d224ef21c03825562017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Avocadene 2-acetate GC-MS (2 TMS) - 70eV, Positivesplash10-0006-9230200000-27ecce8933bfeb3f5d862017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Avocadene 2-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 2-acetate , positive-QTOFsplash10-0532-9610000000-a82d7296addc0a649d102017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Avocadene 2-acetate , positive-QTOFsplash10-000t-9300000000-379e5385cb28ec76ff162017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Avocadene 2-acetate , positive-QTOFsplash10-053s-9830000000-0f9f9a8f2fa30b7b33432017-09-14HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Avocadene 2-acetate 10V, Positive-QTOFsplash10-0400-2298000000-03816b9868d54dbeb2472016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Avocadene 2-acetate 20V, Positive-QTOFsplash10-0i03-3491000000-2ac2ab07f02412aa2c262016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Avocadene 2-acetate 40V, Positive-QTOFsplash10-0296-9630000000-7917c869a963580bfabc2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Avocadene 2-acetate 10V, Negative-QTOFsplash10-0a6r-8269000000-793d003c59d981f642bb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Avocadene 2-acetate 20V, Negative-QTOFsplash10-0a4i-9251000000-fb9388885e013c47af942016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Avocadene 2-acetate 40V, Negative-QTOFsplash10-0a4i-9010000000-d2276bfd10f1dbfc1cb92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Avocadene 2-acetate 10V, Positive-QTOFsplash10-004i-6359000000-d1c0f4d7467a910c76032021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Avocadene 2-acetate 20V, Positive-QTOFsplash10-014r-5391000000-db48756b2056659ee7882021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Avocadene 2-acetate 40V, Positive-QTOFsplash10-05mk-9210000000-3afe0278b2fbe642df482021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Avocadene 2-acetate 10V, Negative-QTOFsplash10-014r-2090000000-ea9bf7baf4d875379d012021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Avocadene 2-acetate 20V, Negative-QTOFsplash10-0aor-6090000000-031716661c1b6b6949712021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Avocadene 2-acetate 40V, Negative-QTOFsplash10-0a4i-9010000000-ed1c1b7686be4016c1482021-09-25Wishart 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 IDFDB003039
KNApSAcK IDNot Available
Chemspider ID24022888
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound45360032
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
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.