Metabolite alpha-carboxyethylhydroxychromanol
- Name
- alpha-carboxyethylhydroxychromanol
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 278.348
Monoisotopic: 278.151809188 - Chemical Formula
- C16H22O4
- InChI Key
- AXODOWFEFKOVSH-INIZCTEOSA-N
- InChI
- InChI=1S/C16H22O4/c1-9-10(2)15-12(11(3)14(9)19)5-7-16(4,20-15)8-6-13(17)18/h19H,5-8H2,1-4H3,(H,17,18)/t16-/m0/s1
- IUPAC Name
- 3-[(2S)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl]propanoic acid
- SMILES
- CC1=C(C)C2=C(CC[C@@](C)(CCC(O)=O)O2)C(C)=C1O
- Reactions
- Vitamin E 13'-hydroxy-alpha-tocopherol
- 13'-hydroxy-alpha-tocopherol 13'-carboxy-alpha-tocopherol
- 13'-carboxy-alpha-tocopherol alpha-carboxydimethyldecadienylhydroxychromanol
- alpha-carboxydimethyldecadienylhydroxychromanol alpha-carboxydimethyloctenylhydroxychromanol
- alpha-carboxydimethyloctenylhydroxychromanol alpha-carboxydimethylhexylhydroxychromanol
- alpha-carboxydimethylhexylhydroxychromanol alpha-caboxymethylbutylhydroxychromanol
- alpha-caboxymethylbutylhydroxychromanol alpha-carboxyethylhydroxychromanol
- alpha-carboxydimethylhexylhydroxychromanol alpha-caboxymethylbutylhydroxychromanol
- alpha-carboxydimethyloctenylhydroxychromanol alpha-carboxydimethylhexylhydroxychromanol
- alpha-carboxydimethyldecadienylhydroxychromanol alpha-carboxydimethyloctenylhydroxychromanol
- 13'-carboxy-alpha-tocopherol alpha-carboxydimethyldecadienylhydroxychromanol
- 13'-hydroxy-alpha-tocopherol 13'-carboxy-alpha-tocopherol
- Vitamin E 13'-hydroxy-alpha-tocopherol
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 160.42216 predictedDeepCCS 1.0 (2019) [M+H]+ 162.78017 predictedDeepCCS 1.0 (2019) [M+Na]+ 169.41167 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 21467599
- ZINC
- ZINC000012495242
- Predicted Properties
Property Value Source Water Solubility 0.206 mg/mL ALOGPS logP 2.9 ALOGPS logP 3.88 Chemaxon logS -3.1 ALOGPS pKa (Strongest Acidic) 4.4 Chemaxon pKa (Strongest Basic) -4.9 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 66.76 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 77.38 m3·mol-1 Chemaxon Polarizability 30.49 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon