Metabolite simvastatin hydroxy acid
- Name
- simvastatin hydroxy acid
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 436.5815
Monoisotopic: 436.282489012 - Chemical Formula
- C25H40O6
- InChI Key
- XWLXKKNPFMNSFA-HGQWONQESA-N
- InChI
- InChI=1S/C25H40O6/c1-6-25(4,5)24(30)31-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-18(26)13-19(27)14-22(28)29/h7-8,11,15-16,18-21,23,26-27H,6,9-10,12-14H2,1-5H3,(H,28,29)/t15-,16-,18+,19+,20-,21-,23-/m0/s1
- IUPAC Name
- (3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-[(2,2-dimethylbutanoyl)oxy]-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
- SMILES
- CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(O)=O)[C@@H]12
- Reactions
- Simvastatin simvastatin hydroxy acid
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 219.6866811 predictedDarkChem Lite v0.1.0 [M-H]- 209.3535 predictedDeepCCS 1.0 (2019) [M-H]- 219.6866811 predictedDarkChem Lite v0.1.0 [M-H]- 209.3535 predictedDeepCCS 1.0 (2019) [M+H]+ 217.7052811 predictedDarkChem Lite v0.1.0 [M+H]+ 211.17839 predictedDeepCCS 1.0 (2019) [M+H]+ 217.7052811 predictedDarkChem Lite v0.1.0 [M+H]+ 211.17839 predictedDeepCCS 1.0 (2019) [M+Na]+ 219.7911811 predictedDarkChem Lite v0.1.0 [M+Na]+ 216.80818 predictedDeepCCS 1.0 (2019) [M+Na]+ 219.7911811 predictedDarkChem Lite v0.1.0 [M+Na]+ 216.80818 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0061047
- ChemSpider
- 58263
- BindingDB
- 18375
- ChEBI
- 169041
- ChEMBL
- CHEMBL1201391
- ZINC
- ZINC000003833877
- PharmGKB
- PA166129446
- PDBe Ligand
- SIM
- Predicted Properties
Property Value Source Water Solubility 0.0402 mg/mL ALOGPS logP 4.22 ALOGPS logP 3.79 Chemaxon logS -4 ALOGPS pKa (Strongest Acidic) 4.21 Chemaxon pKa (Strongest Basic) -2.7 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 104.06 Å2 Chemaxon Rotatable Bond Count 11 Chemaxon Refractivity 121.18 m3·mol-1 Chemaxon Polarizability 49.23 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon