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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-03-23 06:16:52 UTC
Update Date2022-03-07 03:17:59 UTC
HMDB IDHMDB0062780
Secondary Accession Numbers
  • HMDB62780
Metabolite Identification
Common NameTestosterone Acetate
DescriptionTestosterone Acetate, also known as 17b-Hydroxyandrost-4-en-3-one acetic acid or 17beta-Acetoxy-4-androsten-3-one, is classified as a member of the Steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group. Testosterone Acetate is considered to be practically insoluble (in water) and basic. Testosterone Acetate is a steroid lipid molecule
Structure
Data?1563866359
Synonyms
ValueSource
17beta-Acetoxy-4-androsten-3-oneChEBI
17beta-Acetoxy-Delta(4)-androstan-3-oneChEBI
17beta-Hydroxyandrost-4-en-3-one acetateChEBI
Testosterone 17-acetateChEBI
17b-Acetoxy-4-androsten-3-oneGenerator
17Β-acetoxy-4-androsten-3-oneGenerator
17b-Acetoxy-delta(4)-androstan-3-oneGenerator
17Β-acetoxy-δ(4)-androstan-3-oneGenerator
17b-Hydroxyandrost-4-en-3-one acetateGenerator
17b-Hydroxyandrost-4-en-3-one acetic acidGenerator
17beta-Hydroxyandrost-4-en-3-one acetic acidGenerator
17Β-hydroxyandrost-4-en-3-one acetateGenerator
17Β-hydroxyandrost-4-en-3-one acetic acidGenerator
Testosterone 17-acetic acidGenerator
Testosterone acetic acidGenerator
4-Androsten-17-ol-3-one acetateMeSH
Chemical FormulaC21H30O3
Average Molecular Weight330.468
Monoisotopic Molecular Weight330.219494826
IUPAC Name(1S,2R,10R,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl acetate
Traditional Name(1S,2R,10R,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl acetate
CAS Registry Number1045-69-8
SMILES
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(C)=O
InChI Identifier
InChI=1S/C21H30O3/c1-13(22)24-19-7-6-17-16-5-4-14-12-15(23)8-10-20(14,2)18(16)9-11-21(17,19)3/h12,16-19H,4-11H2,1-3H3/t16-,17-,18-,19-,20-,21-/m0/s1
InChI KeyDJPZSBANTAQNFN-PXQJOHHUSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassSteroid esters
Direct ParentSteroid esters
Alternative Parents
Substituents
  • Steroid ester
  • Androgen-skeleton
  • Androstane-skeleton
  • 3-oxosteroid
  • 3-oxo-delta-4-steroid
  • Oxosteroid
  • Delta-4-steroid
  • Cyclohexenone
  • Ketone
  • Carboxylic acid ester
  • Cyclic ketone
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organooxygen compound
  • Carbonyl group
  • Organic oxide
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External Descriptors
Ontology
Disposition

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.0054 g/lALOGPS
LogP3.30ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP3.3ALOGPS
logP3.81ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)19.09ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area43.37 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity93.58 m³·mol⁻¹ChemAxon
Polarizability38.55 ųChemAxon
Number of Rings4ChemAxon
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]+179.78531661259
DarkChem[M-H]-177.56331661259
DeepCCS[M-2H]-212.17330932474
DeepCCS[M+Na]+186.55530932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Testosterone Acetate[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(C)=O3642.8Standard polar33892256
Testosterone Acetate[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(C)=O2665.2Standard non polar33892256
Testosterone Acetate[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(C)=O2866.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Testosterone Acetate,1TMS,isomer #1CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C2767.4Semi standard non polar33892256
Testosterone Acetate,1TMS,isomer #1CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C2705.9Standard non polar33892256
Testosterone Acetate,1TMS,isomer #1CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C3252.9Standard polar33892256
Testosterone Acetate,1TBDMS,isomer #1CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C3020.6Semi standard non polar33892256
Testosterone Acetate,1TBDMS,isomer #1CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C2925.3Standard non polar33892256
Testosterone Acetate,1TBDMS,isomer #1CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C3393.3Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Testosterone Acetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fr6-1294000000-dd08150f70becf0c6fd72017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Testosterone 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 - Testosterone Acetate 10V, Positive-QTOFsplash10-001r-0089000000-2434f037753b6314ad482017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Testosterone Acetate 20V, Positive-QTOFsplash10-022i-0292000000-382ad4e1b9dd382911672017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Testosterone Acetate 40V, Positive-QTOFsplash10-0fri-1790000000-6700a3ab0cb6cf7245b52017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Testosterone Acetate 10V, Negative-QTOFsplash10-004r-1059000000-28d37fe6d53dd469c8832017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Testosterone Acetate 20V, Negative-QTOFsplash10-002r-3094000000-e968da1d78f52709d37d2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Testosterone Acetate 40V, Negative-QTOFsplash10-0a4i-4090000000-f2f0f4076eeadc47ec9f2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Testosterone Acetate 10V, Negative-QTOFsplash10-056r-4009000000-57672cb7e05cde1df0202021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Testosterone Acetate 20V, Negative-QTOFsplash10-0a4i-9002000000-42cd79050c2a4d0e62f72021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Testosterone Acetate 40V, Negative-QTOFsplash10-0a6u-9061000000-a623b2e71d489f2cbe202021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Testosterone Acetate 10V, Positive-QTOFsplash10-001i-0029000000-18154cef33543ca26c052021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Testosterone Acetate 20V, Positive-QTOFsplash10-03lc-0895000000-8321ad54d269378ce2d22021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Testosterone Acetate 40V, Positive-QTOFsplash10-052f-8910000000-4b4df68dd5cf760792262021-09-24Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC03027
BioCyc IDCPD-271
BiGG IDNot Available
Wikipedia LinkTestosterone acetate
METLIN IDNot Available
PubChem Compound92145
PDB IDNot Available
ChEBI ID16524
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. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.