Metabolite alpha-carboxydimethylhexylhydroxychromanol
- Name
- alpha-carboxydimethylhexylhydroxychromanol
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 348.483
Monoisotopic: 348.23005951 - Chemical Formula
- C21H32O4
- InChI Key
- RXYXCDMLSTZSRY-YEJXKQKISA-N
- InChI
- InChI=1S/C21H32O4/c1-13(8-9-18(22)23)7-6-11-21(5)12-10-17-16(4)19(24)14(2)15(3)20(17)25-21/h13,24H,6-12H2,1-5H3,(H,22,23)/t13-,21+/m0/s1
- IUPAC Name
- (4S)-7-[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-4-methylheptanoic acid
- SMILES
- C[C@@H](CCC[C@]1(C)CCC2=C(O1)C(C)=C(C)C(O)=C2C)CCC(O)=O
- 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]- 188.46158 predictedDeepCCS 1.0 (2019) [M+H]+ 190.86055 predictedDeepCCS 1.0 (2019) [M+Na]+ 198.02678 predictedDeepCCS 1.0 (2019) - External Links
- ZINC
- ZINC000085589190
- Predicted Properties
Property Value Source Water Solubility 0.00368 mg/mL ALOGPS logP 4.76 ALOGPS logP 5.95 Chemaxon logS -5 ALOGPS pKa (Strongest Acidic) 4.65 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 7 Chemaxon Refractivity 100.34 m3·mol-1 Chemaxon Polarizability 40.55 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon