Metabolite Cinnamaldehyde
- Name
- Cinnamaldehyde
- 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
- KJPRLNWUNMBNBZ-QPJJXVBHSA-N
- InChI
- InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+
- IUPAC Name
- (2E)-3-phenylprop-2-enal
- SMILES
- O=C\C=C\C1=CC=CC=C1
- Reactions
- Cinnarizine Cinnamaldehyde
- Cinnamyl alcohol Cinnamaldehyde
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 131.5251459 predictedDarkChem Lite v0.1.0 [M-H]- 131.8264459 predictedDarkChem Lite v0.1.0 [M-H]- 131.5650459 predictedDarkChem Lite v0.1.0 [M-H]- 131.4986459 predictedDarkChem Lite v0.1.0 [M-H]- 127.371864 predictedDeepCCS 1.0 (2019) [M-H]- 131.5251459 predictedDarkChem Lite v0.1.0 [M-H]- 131.8264459 predictedDarkChem Lite v0.1.0 [M-H]- 131.5650459 predictedDarkChem Lite v0.1.0 [M-H]- 131.4986459 predictedDarkChem Lite v0.1.0 [M-H]- 127.371864 predictedDeepCCS 1.0 (2019) [M+H]+ 132.5884459 predictedDarkChem Lite v0.1.0 [M+H]+ 131.9621776 predictedDarkChem Standard v0.1.0 [M+H]+ 132.5451459 predictedDarkChem Lite v0.1.0 [M+H]+ 132.7160459 predictedDarkChem Lite v0.1.0 [M+H]+ 130.63344 predictedDeepCCS 1.0 (2019) [M+H]+ 132.5884459 predictedDarkChem Lite v0.1.0 [M+H]+ 131.9621776 predictedDarkChem Standard v0.1.0 [M+H]+ 132.5451459 predictedDarkChem Lite v0.1.0 [M+H]+ 132.7160459 predictedDarkChem Lite v0.1.0 [M+H]+ 130.63344 predictedDeepCCS 1.0 (2019) [M+Na]+ 132.0049459 predictedDarkChem Lite v0.1.0 [M+Na]+ 131.9556459 predictedDarkChem Lite v0.1.0 [M+Na]+ 132.0995459 predictedDarkChem Lite v0.1.0 [M+Na]+ 132.0060459 predictedDarkChem Lite v0.1.0 [M+Na]+ 139.91643 predictedDeepCCS 1.0 (2019) [M+Na]+ 132.0049459 predictedDarkChem Lite v0.1.0 [M+Na]+ 131.9556459 predictedDarkChem Lite v0.1.0 [M+Na]+ 132.0995459 predictedDarkChem Lite v0.1.0 [M+Na]+ 132.0060459 predictedDarkChem Lite v0.1.0 [M+Na]+ 139.91643 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0003441
- KEGG Compound
- C00903
- ChemSpider
- 553117
- BindingDB
- 50203065
- ChEBI
- 16731
- ChEMBL
- CHEMBL293492
- ZINC
- ZINC000001532777
- PDBe Ligand
- 9Y6
- Wikipedia
- Cinnamaldehyde
- Predicted Properties
Property Value Source Water Solubility 0.409 mg/mL ALOGPS logP 2 ALOGPS logP 1.98 Chemaxon logS -2.5 ALOGPS pKa (Strongest Basic) -4.4 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 42.13 m3·mol-1 Chemaxon Polarizability 14.48 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