Metabolite Monic acid
- Name
- Monic acid
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 342.4272
Monoisotopic: 342.204238692 - Chemical Formula
- C18H30O6
- InChI Key
- MUWNEQMGMLXEFO-CXSJRMNRSA-N
- InChI
- InChI=1S/C18H30O6/c1-9(7-15(20)21)6-12-4-5-13(17(23)16(12)22)8-14-18(24-14)10(2)11(3)19/h7,10-14,16-19,22-23H,4-6,8H2,1-3H3,(H,20,21)/b9-7+/t10-,11?,12-,13?,14-,16-,17+,18-/m0/s1
- IUPAC Name
- (2E)-4-[(1S,2S,3R)-2,3-dihydroxy-4-{[(2S,3S)-3-[(2S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl}cyclohexyl]-3-methylbut-2-enoic acid
- SMILES
- [H][C@]1(O[C@H]1CC1CC[C@@H](C\C(C)=C\C(O)=O)[C@H](O)[C@@H]1O)[C@@H](C)C(C)O
- Reactions
- Mupirocin Monic acid
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 200.2847791 predictedDarkChem Lite v0.1.0 [M-H]- 187.02382 predictedDeepCCS 1.0 (2019) [M+H]+ 206.3747791 predictedDarkChem Lite v0.1.0 [M+H]+ 189.38206 predictedDeepCCS 1.0 (2019) [M+Na]+ 200.2488791 predictedDarkChem Lite v0.1.0 [M+Na]+ 196.02162 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0061154
- ChemSpider
- 35031860
- Predicted Properties
Property Value Source Water Solubility 1.06 mg/mL ALOGPS logP 0.52 ALOGPS logP 1.06 Chemaxon logS -2.5 ALOGPS pKa (Strongest Acidic) 4.45 Chemaxon pKa (Strongest Basic) -2.7 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 110.52 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 89.07 m3·mol-1 Chemaxon Polarizability 37.39 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon