Metabolite 3-keto fusidic acid
- Name
- 3-keto fusidic acid
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 530.6927
Monoisotopic: 530.324353826 - Chemical Formula
- C31H46O7
- InChI Key
- LOVQKVDREFGPKC-COCAZOITSA-N
- InChI
- InChI=1S/C31H46O7/c1-16(2)8-9-22(34)26(28(36)37)25-20-14-23(35)27-29(5)12-11-21(33)17(3)19(29)10-13-30(27,6)31(20,7)15-24(25)38-18(4)32/h8,17,19-21,23-24,27,33,35H,9-15H2,1-7H3,(H,36,37)/b26-25-/t17-,19-,20-,21+,23+,24-,27-,29-,30-,31-/m0/s1
- IUPAC Name
- 2-[(1Z,2S,3aS,3bS,5aS,6S,7R,9aS,9bS,10R,11aR)-2-(acetyloxy)-7,10-dihydroxy-3a,3b,6,9a-tetramethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-ylidene]-6-methyl-3-oxohept-5-enoic acid
- SMILES
- C[C@@H]1[C@H](O)CC[C@@]2(C)[C@H]1CC[C@@]1(C)[C@H]2[C@H](O)C[C@H]2\C([C@H](C[C@]12C)OC(C)=O)=C(\C(O)=O)C(=O)CC=C(C)C
- Reactions
- Fusidic acid 3-keto fusidic acid
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 243.4003733 predictedDarkChem Lite v0.1.0 [M-H]- 228.10875 predictedDeepCCS 1.0 (2019) [M+H]+ 246.3639733 predictedDarkChem Lite v0.1.0 [M+H]+ 229.96126 predictedDeepCCS 1.0 (2019) [M+Na]+ 244.3797733 predictedDarkChem Lite v0.1.0 [M+Na]+ 236.01639 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060745
- ChemSpider
- 30778584
- ZINC
- ZINC000261494612
- Predicted Properties
Property Value Source Water Solubility 0.00439 mg/mL ALOGPS logP 3.99 ALOGPS logP 3.75 Chemaxon logS -5.1 ALOGPS pKa (Strongest Acidic) 4.08 Chemaxon pKa (Strongest Basic) -0.2 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 121.13 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 144.82 m3·mol-1 Chemaxon Polarizability 59.27 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon