Metabolite 5-alpha-Dihydrotestosterone glucuronide
- Name
- 5-alpha-Dihydrotestosterone glucuronide
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 2VVB2958E5
- CAS number
- Not Available
- Weight
- Average: 466.5644
Monoisotopic: 466.256668192 - Chemical Formula
- C25H38O8
- InChI Key
- CLQMBSSRTBUNDV-CPKOJWPQSA-N
- InChI
- InChI=1S/C25H38O8/c1-24-9-7-13(26)11-12(24)3-4-14-15-5-6-17(25(15,2)10-8-16(14)24)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h12,14-21,23,27-29H,3-11H2,1-2H3,(H,30,31)/t12-,14-,15-,16-,17-,18-,19-,20+,21-,23+,24-,25-/m0/s1
- IUPAC Name
- (2S,3S,4S,5R,6R)-6-{[(1S,3aS,3bR,5aS,9aS,9bS,11aS)-9a,11a-dimethyl-7-oxo-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
- SMILES
- [H][C@@]12CC[C@H](O[C@]3([H])O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C
- Reactions
- Testosterone 5-alpha-Dihydrotestosterone glucuronide
- Testosterone Dihydrotestosterone
- Dihydrotestosterone 5-alpha androstanedione
- 5-alpha androstanedione 5-alpha androsterone
- Dihydrotestosterone 5-alpha-Dihydrotestosterone glucuronide
- Dihydrotestosterone 5a-Dihydrotestosterone sulfate
- Dihydrotestosterone 5-alpha androstanediol
- Dihydrotestosterone 5alpha-androstane-3alpha,17beta-diol
- Dihydrotestosterone 5alpha-androstane-3beta,17beta-diol
- Dihydrotestosterone 5-alpha androstanedione
- Testosterone Androstenedione
- Androstenedione Estrone
- Estrone Estradiol
- Androstenedione 5-alpha androstanedione
- 5-alpha androstanedione 5-alpha androsterone
- 5-alpha androstanedione Dihydrotestosterone
- Dihydrotestosterone 5-alpha-Dihydrotestosterone glucuronide
- Dihydrotestosterone 5a-Dihydrotestosterone sulfate
- Dihydrotestosterone 5-alpha androstanediol
- Dihydrotestosterone 5alpha-androstane-3alpha,17beta-diol
- Dihydrotestosterone 5alpha-androstane-3beta,17beta-diol
- Androstenedione Estrone
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 220.785931 predictedDarkChem Lite v0.1.0 [M-H]- 198.6478 predictedDeepCCS 1.0 (2019) [M+H]+ 219.996431 predictedDarkChem Lite v0.1.0 [M+H]+ 200.54321 predictedDeepCCS 1.0 (2019) [M+Na]+ 219.895131 predictedDarkChem Lite v0.1.0 [M+Na]+ 206.57924 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0006203
- ChemSpider
- 24850129
- ChEBI
- 89417
- ZINC
- ZINC000040164488
- Predicted Properties
Property Value Source Water Solubility 0.329 mg/mL ALOGPS logP 2.1 ALOGPS logP 1.96 Chemaxon logS -3.2 ALOGPS pKa (Strongest Acidic) 3.63 Chemaxon pKa (Strongest Basic) -3.7 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 133.52 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 115.88 m3·mol-1 Chemaxon Polarizability 50.16 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon