Metabolite Hydrocinnamic acid
- Name
- Hydrocinnamic acid
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 150.1745
Monoisotopic: 150.068079564 - Chemical Formula
- C9H10O2
- InChI Key
- XMIIGOLPHOKFCH-UHFFFAOYSA-N
- InChI
- InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)
- IUPAC Name
- 3-phenylpropanoic acid
- SMILES
- OC(=O)CCC1=CC=CC=C1
- Reactions
- Cinacalcet Hydrocinnamic acid
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 133.8336917 predictedDarkChem Lite v0.1.0 [M-H]- 136.4643815 predictedDarkChem Standard v0.1.0 [M-H]- 133.6762917 predictedDarkChem Lite v0.1.0 [M-H]- 133.7147917 predictedDarkChem Lite v0.1.0 [M-H]- 133.4350917 predictedDarkChem Lite v0.1.0 [M-H]- 127.2883 predictedDeepCCS 1.0 (2019) [M-H]- 133.8336917 predictedDarkChem Lite v0.1.0 [M-H]- 136.4643815 predictedDarkChem Standard v0.1.0 [M-H]- 133.6762917 predictedDarkChem Lite v0.1.0 [M-H]- 133.7147917 predictedDarkChem Lite v0.1.0 [M-H]- 133.4350917 predictedDarkChem Lite v0.1.0 [M-H]- 127.2883 predictedDeepCCS 1.0 (2019) [M+H]+ 130.641 predictedDeepCCS 1.0 (2019) [M+H]+ 130.641 predictedDeepCCS 1.0 (2019) [M+Na]+ 139.77864 predictedDeepCCS 1.0 (2019) [M+Na]+ 139.77864 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0000764
- KEGG Compound
- C05629
- ChemSpider
- 10181339
- BindingDB
- 50304072
- ChEBI
- 28631
- ChEMBL
- CHEMBL851
- ZINC
- ZINC000000154564
- PDBe Ligand
- HCI
- Wikipedia
- Phenylpropanoic_acid
- Predicted Properties
Property Value Source Water Solubility 1.7 mg/mL ALOGPS logP 1.84 ALOGPS logP 2.06 Chemaxon logS -2 ALOGPS pKa (Strongest Acidic) 4.73 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 37.3 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 41.97 m3·mol-1 Chemaxon Polarizability 15.94 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