Metabolite 7-Hydroxycoumarin
- Name
- 7-Hydroxycoumarin
- Description
- Not Available
- Structure
Structure for 7-Hydroxycoumarin
- Synonyms
- Not Available
- UNII
- 60Z60NTL4G
- CAS number
- Not Available
- Weight
- Average: 162.144
Monoisotopic: 162.031694053 - Chemical Formula
- C9H6O3
- InChI Key
- ORHBXUUXSCNDEV-UHFFFAOYSA-N
- InChI
- InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H
- IUPAC Name
- 7-hydroxy-2H-chromen-2-one
- SMILES
- [H]C1=C([H])C2=C(OC1=O)C([H])=C(O)C([H])=C2[H]
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 133.3907085 predictedDarkChem Lite v0.1.0 [M-H]- 130.0577554 predictedDarkChem Standard v0.1.0 [M-H]- 133.3188085 predictedDarkChem Lite v0.1.0 [M-H]- 133.4792085 predictedDarkChem Lite v0.1.0 [M-H]- 133.4555085 predictedDarkChem Lite v0.1.0 [M-H]- 131.61562 predictedDeepCCS 1.0 (2019) [M+H]+ 134.4250085 predictedDarkChem Lite v0.1.0 [M+H]+ 135.2029085 predictedDarkChem Lite v0.1.0 [M+H]+ 134.1206085 predictedDarkChem Lite v0.1.0 [M+H]+ 135.8375085 predictedDarkChem Lite v0.1.0 [M+H]+ 133.7506085 predictedDarkChem Lite v0.1.0 [M+H]+ 134.93379 predictedDeepCCS 1.0 (2019) [M+Na]+ 133.7079085 predictedDarkChem Lite v0.1.0 [M+Na]+ 149.6257781 predictedDarkChem Standard v0.1.0 [M+Na]+ 133.5159085 predictedDarkChem Lite v0.1.0 [M+Na]+ 133.6550085 predictedDarkChem Lite v0.1.0 [M+Na]+ 133.4550085 predictedDarkChem Lite v0.1.0 [M+Na]+ 144.14174 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0029865
- KEGG Compound
- C09315
- ChemSpider
- 4444774
- BindingDB
- 50174558
- ChEBI
- 27510
- ChEMBL
- CHEMBL51628
- ZINC
- ZINC000000058111
- PDBe Ligand
- 07L
- Wikipedia
- Umbelliferone
- Predicted Properties
Property Value Source Water Solubility 4.38 mg/mL ALOGPS logP 1.85 ALOGPS logP 1.48 Chemaxon logS -1.6 ALOGPS pKa (Strongest Acidic) 7.84 Chemaxon pKa (Strongest Basic) -6.9 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 46.53 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 43.53 m3·mol-1 Chemaxon Polarizability 15.37 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