Metabolite Atropaldehyde
- Name
- Atropaldehyde
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 132.1592
Monoisotopic: 132.057514878 - Chemical Formula
- C9H8O
- InChI Key
- ZFBRJUBOJXNIQM-UHFFFAOYSA-N
- InChI
- InChI=1S/C9H8O/c1-8(7-10)9-5-3-2-4-6-9/h2-7H,1H2
- IUPAC Name
- 2-phenylprop-2-enal
- SMILES
- C=C(C=O)C1=CC=CC=C1
- Reactions
- Felbamate 2-Phenyl-1,3-propanediol monocarbamate
- 2-Phenyl-1,3-propanediol monocarbamate 3-Carbamoyl-2-phenylpropionaldehyde
- 3-Carbamoyl-2-phenylpropionaldehyde Atropaldehyde
- 3-Carbamoyl-2-phenylpropionaldehyde 4-Hydroxy-5-phenyltetrahydro-1,3-oxazin-2-one
- 4-Hydroxy-5-phenyltetrahydro-1,3-oxazin-2-one 5-Phenyl-1,3-oxazinane-2,4-dione
- 5-Phenyl-1,3-oxazinane-2,4-dione 3-Carbamoyl-2-phenylpropionic acid
- 4-Hydroxy-5-phenyltetrahydro-1,3-oxazin-2-one 5-Phenyl-1,3-oxazinane-2,4-dione
- 3-Carbamoyl-2-phenylpropionaldehyde 3-Carbamoyl-2-phenylpropionic acid
- 2-Phenyl-1,3-propanediol monocarbamate 3-Carbamoyl-2-phenylpropionaldehyde
- Felbamate 2-Phenyl-1,3-propanediol monocarbamate
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 127.9949459 predictedDarkChem Lite v0.1.0 [M-H]- 128.1370459 predictedDarkChem Lite v0.1.0 [M-H]- 125.17764 predictedDeepCCS 1.0 (2019) [M+H]+ 128.7715459 predictedDarkChem Lite v0.1.0 [M+H]+ 129.0512459 predictedDarkChem Lite v0.1.0 [M+H]+ 128.8319 predictedDeepCCS 1.0 (2019) [M+Na]+ 128.3956459 predictedDarkChem Lite v0.1.0 [M+Na]+ 128.6351459 predictedDarkChem Lite v0.1.0 [M+Na]+ 137.94917 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060671
- KEGG Compound
- C16592
- ChemSpider
- 9890
- ChEBI
- 80590
- Predicted Properties
Property Value Source Water Solubility 1.07 mg/mL ALOGPS logP 2 ALOGPS logP 2.04 Chemaxon logS -2.1 ALOGPS pKa (Strongest Basic) -4.6 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 17.07 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 40.82 m3·mol-1 Chemaxon Polarizability 14.22 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon