Metabolite 11-beta-Hydroxyandrosterone-3-glucuronide
- Name
- 11-beta-Hydroxyandrosterone-3-glucuronide
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 482.5638
Monoisotopic: 482.251582814 - Chemical Formula
- C25H38O9
- InChI Key
- BRPLOVMHAFXVOQ-HUMIJZDLSA-N
- InChI
- InChI=1S/C25H38O9/c1-24-8-7-12(33-23-20(30)18(28)19(29)21(34-23)22(31)32)9-11(24)3-4-13-14-5-6-16(27)25(14,2)10-15(26)17(13)24/h11-15,17-21,23,26,28-30H,3-10H2,1-2H3,(H,31,32)/t11-,12+,13-,14-,15-,17+,18-,19-,20+,21-,23+,24-,25-/m0/s1
- IUPAC Name
- (2S,3S,4S,5R,6R)-6-{[(3aS,3bS,5aS,7R,9aS,9bS,10S,11aS)-10-hydroxy-9a,11a-dimethyl-1-oxo-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
- SMILES
- [H][C@@]12CCC(=O)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@@H](CC[C@]12C)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O
- Reactions
- Stanolone 11-beta-Hydroxyandrosterone-3-glucuronide
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 224.2578912 predictedDarkChem Lite v0.1.0 [M-H]- 190.43642 predictedDeepCCS 1.0 (2019) [M+H]+ 227.2459912 predictedDarkChem Lite v0.1.0 [M+H]+ 192.26993 predictedDeepCCS 1.0 (2019) [M+Na]+ 223.4771912 predictedDarkChem Lite v0.1.0 [M+Na]+ 198.42555 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0010351
- ChemSpider
- 30776591
- ChEBI
- 88733
- ZINC
- ZINC000040165249
- Predicted Properties
Property Value Source Water Solubility 0.777 mg/mL ALOGPS logP 0.8 ALOGPS logP 1.01 Chemaxon logS -2.8 ALOGPS pKa (Strongest Acidic) 3.47 Chemaxon pKa (Strongest Basic) -2.8 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 153.75 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 117.68 m3·mol-1 Chemaxon Polarizability 50.35 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