Metabolite alpha-carboxydimethyloctenylhydroxychromanol
- Name
- alpha-carboxydimethyloctenylhydroxychromanol
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 390.564
Monoisotopic: 390.277009704 - Chemical Formula
- C24H38O4
- InChI Key
- CUGVBZDXUTZXJO-JRLRZGBRSA-N
- InChI
- InChI=1S/C24H38O4/c1-15(9-7-11-16(2)23(26)27)10-8-13-24(6)14-12-20-19(5)21(25)17(3)18(4)22(20)28-24/h15-16,25H,7-14H2,1-6H3,(H,26,27)/t15-,16+,24-/m1/s1
- IUPAC Name
- (2S,6R)-9-[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-2,6-dimethylnonanoic acid
- SMILES
- C[C@H](CCC[C@H](C)C(O)=O)CCC[C@]1(C)CCC2=C(O1)C(C)=C(C)C(O)=C2C
- 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]- 192.78064 predictedDeepCCS 1.0 (2019) [M+H]+ 195.13866 predictedDeepCCS 1.0 (2019) [M+Na]+ 201.56972 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.000578 mg/mL ALOGPS logP 5.67 ALOGPS logP 7.38 Chemaxon logS -5.8 ALOGPS pKa (Strongest Acidic) 5 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 9 Chemaxon Refractivity 114.11 m3·mol-1 Chemaxon Polarizability 46.34 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