Metabolite Dihydrotestosterone

Name
Dihydrotestosterone
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 290.4403
Monoisotopic: 290.224580204
Chemical Formula
C19H30O2
InChI Key
NVKAWKQGWWIWPM-ABEVXSGRSA-N
InChI
InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1
IUPAC Name
(1S,3aS,3bR,5aS,9aS,9bS,11aS)-1-hydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-7-one
SMILES
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-03gj-0390000000-9eeab8ff981af1be878c
GC-MS Spectrum - EI-BGC-MSsplash10-015c-8970000000-ef0c6a4fd9c52be30284
GC-MS Spectrum - EI-BGC-MSsplash10-001l-1790000000-60cff73adc796876d469
Mass Spectrum (Electron Ionization)MSsplash10-000x-9870000000-f6d80b2a53942c9af50b
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-006x-0090000000-40d733d9ba1759623bda
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0090000000-a795513fa4f735cb43e0
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0090000000-9f179f519d35e457f736
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0axr-1950000000-4ab9164a94284c5f2434
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0090000000-1715fadea1c002681f51
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0900000000-c80f645eeb2a77fca2da
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0090000000-a795513fa4f735cb43e0
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-006x-0090000000-40d733d9ba1759623bda
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0090000000-9f179f519d35e457f736
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0axr-1950000000-4ab9164a94284c5f2434
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0090000000-1715fadea1c002681f51
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0900000000-c80f645eeb2a77fca2da
13C NMR Spectrum1D NMRNot Applicable
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-177.2360681
predicted
DarkChem Lite v0.1.0
[M-H]-177.0600681
predicted
DarkChem Lite v0.1.0
[M-H]-176.7554681
predicted
DarkChem Lite v0.1.0
[M-H]-176.4532
predicted
DeepCCS 1.0 (2019)
[M-H]-177.2360681
predicted
DarkChem Lite v0.1.0
[M-H]-177.0600681
predicted
DarkChem Lite v0.1.0
[M-H]-176.7554681
predicted
DarkChem Lite v0.1.0
[M-H]-176.4532
predicted
DeepCCS 1.0 (2019)
[M+H]+177.6143681
predicted
DarkChem Lite v0.1.0
[M+H]+177.2701681
predicted
DarkChem Lite v0.1.0
[M+H]+177.5086681
predicted
DarkChem Lite v0.1.0
[M+H]+178.34862
predicted
DeepCCS 1.0 (2019)
[M+H]+177.6143681
predicted
DarkChem Lite v0.1.0
[M+H]+177.2701681
predicted
DarkChem Lite v0.1.0
[M+H]+177.5086681
predicted
DarkChem Lite v0.1.0
[M+H]+178.34862
predicted
DeepCCS 1.0 (2019)
[M+Na]+177.5800681
predicted
DarkChem Lite v0.1.0
[M+Na]+177.1565681
predicted
DarkChem Lite v0.1.0
[M+Na]+184.35066
predicted
DeepCCS 1.0 (2019)
[M+Na]+177.5800681
predicted
DarkChem Lite v0.1.0
[M+Na]+177.1565681
predicted
DarkChem Lite v0.1.0
[M+Na]+184.35066
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0002961
KEGG Compound
C03917
ChemSpider
10189
BindingDB
50366473
ChEBI
16330
ChEMBL
CHEMBL27769
ZINC
ZINC000003814360
PDBe Ligand
DHT
Wikipedia
Dihydrotestosterone
Predicted Properties
PropertyValueSource
Water Solubility0.00998 mg/mLALOGPS
logP3.37ALOGPS
logP3.41Chemaxon
logS-4.5ALOGPS
pKa (Strongest Acidic)19.38Chemaxon
pKa (Strongest Basic)-0.88Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area37.3 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity83.6 m3·mol-1Chemaxon
Polarizability34.54 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon