Metabolite 21-OH-progesterone
- Name
- 21-OH-progesterone
- Description
- Not Available
- Structure
Structure for 21-OH-progesterone
- Synonyms
- Not Available
- UNII
- 40GP35YQ49
- CAS number
- Not Available
- Weight
- Average: 330.4611
Monoisotopic: 330.219494826 - Chemical Formula
- C21H30O3
- InChI Key
- ZESRJSPZRDMNHY-YFWFAHHUSA-N
- InChI
- InChI=1S/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11,15-18,22H,3-10,12H2,1-2H3/t15-,16-,17-,18+,20-,21-/m0/s1
- IUPAC Name
- (1S,3aS,3bS,9aR,9bS,11aS)-1-(2-hydroxyacetyl)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one
- SMILES
- [H]C1=C2C([H])([H])C([H])([H])[C@@]3([H])[C@]4([H])C([H])([H])C([H])([H])[C@]([H])(C(=O)C([H])([H])O)[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3([H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])C1=O
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 190.1394588 predictedDarkChem Lite v0.1.0 [M-H]- 193.6708588 predictedDarkChem Lite v0.1.0 [M-H]- 193.3818588 predictedDarkChem Lite v0.1.0 [M-H]- 194.0800588 predictedDarkChem Lite v0.1.0 [M-H]- 192.8183588 predictedDarkChem Lite v0.1.0 [M-H]- 181.8824 predictedDeepCCS 1.0 (2019) [M+H]+ 190.6724588 predictedDarkChem Lite v0.1.0 [M+H]+ 184.6794186 predictedDarkChem Standard v0.1.0 [M+H]+ 193.5049588 predictedDarkChem Lite v0.1.0 [M+H]+ 194.4220588 predictedDarkChem Lite v0.1.0 [M+H]+ 193.4168588 predictedDarkChem Lite v0.1.0 [M+H]+ 184.0493 predictedDeepCCS 1.0 (2019) [M+Na]+ 190.5144588 predictedDarkChem Lite v0.1.0 [M+Na]+ 193.5101588 predictedDarkChem Lite v0.1.0 [M+Na]+ 193.0434588 predictedDarkChem Lite v0.1.0 [M+Na]+ 194.4280588 predictedDarkChem Lite v0.1.0 [M+Na]+ 193.4816588 predictedDarkChem Lite v0.1.0 [M+Na]+ 190.66747 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0000016
- KEGG Compound
- C03205
- ChemSpider
- 5932
- ChEBI
- 16973
- ChEMBL
- CHEMBL1498
- ZINC
- ZINC000003833823
- PDBe Ligand
- 1CA
- Predicted Properties
Property Value Source Water Solubility 0.0167 mg/mL ALOGPS logP 3.1 ALOGPS logP 3.33 Chemaxon logS -4.3 ALOGPS pKa (Strongest Acidic) 13.86 Chemaxon pKa (Strongest Basic) -3.3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 54.37 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 94.41 m3·mol-1 Chemaxon Polarizability 38.19 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon