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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 20:24:24 UTC
Update Date2021-09-24 20:24:24 UTC
HMDB IDHMDB0304870
Secondary Accession NumbersNone
Metabolite Identification
Common NameClascoterone
DescriptionClascoterone belongs to the class of organic compounds known as 21-hydroxysteroids. These are steroids carrying a hydroxyl group at the 21-position of the steroid backbone. Based on a literature review very few articles have been published on Clascoterone.
Structure
Thumb
Synonyms
ValueSource
17 a-PropionateGenerator
17 a-Propionic acidGenerator
17 alpha-Propionic acidGenerator
17 α-propionateGenerator
17 α-propionic acidGenerator
Cortexolone 17alpha-propionateMeSH
(1S,2R,10R,11S,14R,15S)-14-(2-Hydroxyacetyl)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl propanoic acidGenerator
Chemical FormulaC24H34O5
Average Molecular Weight402.531
Monoisotopic Molecular Weight402.240624195
IUPAC Name(1S,2R,10R,11S,14R,15S)-14-(2-hydroxyacetyl)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl propanoate
Traditional Name(1S,2R,10R,11S,14R,15S)-14-(2-hydroxyacetyl)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl propanoate
CAS Registry NumberNot Available
SMILES
CCC(=O)O[C@@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)CO
InChI Identifier
InChI=1S/C24H34O5/c1-4-21(28)29-24(20(27)14-25)12-9-19-17-6-5-15-13-16(26)7-10-22(15,2)18(17)8-11-23(19,24)3/h13,17-19,25H,4-12,14H2,1-3H3/t17-,18+,19+,22+,23+,24+/m1/s1
InChI KeyGPNHMOZDMYNCPO-PDUMRIMRSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 21-hydroxysteroids. These are steroids carrying a hydroxyl group at the 21-position of the steroid backbone.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassHydroxysteroids
Direct Parent21-hydroxysteroids
Alternative Parents
Substituents
  • Progestogin-skeleton
  • 21-hydroxysteroid
  • Pregnane-skeleton
  • Steroid ester
  • 20-oxosteroid
  • 3-oxo-delta-4-steroid
  • 3-oxosteroid
  • Oxosteroid
  • Delta-4-steroid
  • Cyclohexenone
  • Alpha-acyloxy ketone
  • Alpha-hydroxy ketone
  • Cyclic ketone
  • Carboxylic acid ester
  • Ketone
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Primary alcohol
  • Organic oxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Alcohol
  • Organooxygen compound
  • Organic oxide
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
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
logP4.1ALOGPS
logP3.73ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)13.78ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area80.67 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity109.59 m³·mol⁻¹ChemAxon
Polarizability44.85 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
AllCCS[M+H]+198.44932859911
AllCCS[M+H-H2O]+196.20932859911
AllCCS[M+Na]+201.09632859911
AllCCS[M+NH4]+200.50832859911
AllCCS[M-H]-199.38732859911
AllCCS[M+Na-2H]-200.34932859911
AllCCS[M+HCOO]-201.55932859911
DeepCCS[M-2H]-221.19730932474
DeepCCS[M+Na]+196.62130932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Clascoterone,2TMS,isomer #1CCC(=O)O[C@]1(C(=CO[Si](C)(C)C)O[Si](C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C3421.9Semi standard non polar33892256
Clascoterone,2TMS,isomer #1CCC(=O)O[C@]1(C(=CO[Si](C)(C)C)O[Si](C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C3147.1Standard non polar33892256
Clascoterone,2TMS,isomer #1CCC(=O)O[C@]1(C(=CO[Si](C)(C)C)O[Si](C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C3792.8Standard polar33892256
Clascoterone,2TMS,isomer #2CCC(=O)O[C@]1(C(=O)CO[Si](C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C3353.0Semi standard non polar33892256
Clascoterone,2TMS,isomer #2CCC(=O)O[C@]1(C(=O)CO[Si](C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C3253.5Standard non polar33892256
Clascoterone,2TMS,isomer #2CCC(=O)O[C@]1(C(=O)CO[Si](C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C3828.8Standard polar33892256
Clascoterone,2TMS,isomer #3CCC(=O)O[C@]1(C(=CO)O[Si](C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C3315.0Semi standard non polar33892256
Clascoterone,2TMS,isomer #3CCC(=O)O[C@]1(C(=CO)O[Si](C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C3187.0Standard non polar33892256
Clascoterone,2TMS,isomer #3CCC(=O)O[C@]1(C(=CO)O[Si](C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C3837.2Standard polar33892256
Clascoterone,3TMS,isomer #1CCC(=O)O[C@]1(C(=CO[Si](C)(C)C)O[Si](C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C3322.4Semi standard non polar33892256
Clascoterone,3TMS,isomer #1CCC(=O)O[C@]1(C(=CO[Si](C)(C)C)O[Si](C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C3258.1Standard non polar33892256
Clascoterone,3TMS,isomer #1CCC(=O)O[C@]1(C(=CO[Si](C)(C)C)O[Si](C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C3773.1Standard polar33892256
Clascoterone,2TBDMS,isomer #1CCC(=O)O[C@]1(C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C3914.8Semi standard non polar33892256
Clascoterone,2TBDMS,isomer #1CCC(=O)O[C@]1(C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C3590.4Standard non polar33892256
Clascoterone,2TBDMS,isomer #1CCC(=O)O[C@]1(C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C4000.7Standard polar33892256
Clascoterone,2TBDMS,isomer #2CCC(=O)O[C@]1(C(=O)CO[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C3862.2Semi standard non polar33892256
Clascoterone,2TBDMS,isomer #2CCC(=O)O[C@]1(C(=O)CO[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C3686.0Standard non polar33892256
Clascoterone,2TBDMS,isomer #2CCC(=O)O[C@]1(C(=O)CO[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C4022.3Standard polar33892256
Clascoterone,2TBDMS,isomer #3CCC(=O)O[C@]1(C(=CO)O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C3796.4Semi standard non polar33892256
Clascoterone,2TBDMS,isomer #3CCC(=O)O[C@]1(C(=CO)O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C3573.5Standard non polar33892256
Clascoterone,2TBDMS,isomer #3CCC(=O)O[C@]1(C(=CO)O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C4033.8Standard polar33892256
Clascoterone,3TBDMS,isomer #1CCC(=O)O[C@]1(C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C4052.8Semi standard non polar33892256
Clascoterone,3TBDMS,isomer #1CCC(=O)O[C@]1(C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C3799.2Standard non polar33892256
Clascoterone,3TBDMS,isomer #1CCC(=O)O[C@]1(C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C4001.5Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clascoterone 10V, Positive-QTOFsplash10-0zg0-4019400000-5a9c12eee29e2c3293352017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clascoterone 20V, Positive-QTOFsplash10-0a4i-6069000000-c721181bbc79c78a35072017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clascoterone 40V, Positive-QTOFsplash10-0a4i-1190000000-8ef466fa78a1f7e719642017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clascoterone 10V, Negative-QTOFsplash10-0uk9-4009700000-fd5a015cd4198ec58fdf2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clascoterone 20V, Negative-QTOFsplash10-0kp1-4039100000-4ebec673e4a5e2b4ed1d2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clascoterone 40V, Negative-QTOFsplash10-0a4r-9043000000-c141b3d98a89273a83c92017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clascoterone 10V, Negative-QTOFsplash10-0udi-0036900000-8c5e9dbb6ba1db4097672021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clascoterone 20V, Negative-QTOFsplash10-096r-7029000000-7646becf6ad2403fde702021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clascoterone 40V, Negative-QTOFsplash10-00di-9000000000-d61e89a8f67da0ddba512021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clascoterone 10V, Positive-QTOFsplash10-0udi-0017900000-90da962a5726acaf13e92021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clascoterone 20V, Positive-QTOFsplash10-000b-0295100000-0bae84c5bd3dc4a903f52021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clascoterone 40V, Positive-QTOFsplash10-054o-5910000000-2b08c8f633b3318985ae2021-10-22Wishart 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 IDDB12499
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID9924713
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11750009
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 ReferencesNot Available