Metabolite 6-aminopenicillanic acid
- Name
- 6-aminopenicillanic acid
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- QR0C4R7XVN
- CAS number
- Not Available
- Weight
- Average: 216.257
Monoisotopic: 216.05686295 - Chemical Formula
- C8H12N2O3S
- InChI Key
- NGHVIOIJCVXTGV-ALEPSDHESA-N
- InChI
- InChI=1S/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/t3-,4+,6-/m1/s1
- IUPAC Name
- (2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
- SMILES
- CC1(C)S[C@@H]2[C@H](N)C(=O)N2[C@H]1C(O)=O
- Reactions
- Phenoxymethylpenicillin 6-aminopenicillanic acid
- Benzylpenicillin 6-aminopenicillanic acid
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 146.218236 predictedDarkChem Lite v0.1.0 [M-H]- 146.460836 predictedDarkChem Lite v0.1.0 [M-H]- 146.433536 predictedDarkChem Lite v0.1.0 [M-H]- 153.88203 predictedDeepCCS 1.0 (2019) [M+H]+ 146.635836 predictedDarkChem Lite v0.1.0 [M+H]+ 146.595036 predictedDarkChem Lite v0.1.0 [M+H]+ 146.549836 predictedDarkChem Lite v0.1.0 [M+H]+ 156.2691 predictedDeepCCS 1.0 (2019) [M+Na]+ 146.628336 predictedDarkChem Lite v0.1.0 [M+Na]+ 146.699236 predictedDarkChem Lite v0.1.0 [M+Na]+ 162.33316 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060618
- KEGG Compound
- C02954
- ChemSpider
- 10611
- BindingDB
- 50420257
- ChEBI
- 57869
- ChEMBL
- CHEMBL1236749
- ZINC
- ZINC000003860188
- PDBe Ligand
- X1E
- Wikipedia
- 6-APA
- Predicted Properties
Property Value Source Water Solubility 55.5 mg/mL ALOGPS logP -0.24 ALOGPS logP -2.8 Chemaxon logS -0.59 ALOGPS pKa (Strongest Acidic) 3.42 Chemaxon pKa (Strongest Basic) 7.4 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 83.63 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 50.36 m3·mol-1 Chemaxon Polarizability 20.7 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