Metabolite 13'-carboxy-alpha-tocopherol
- Name
- 13'-carboxy-alpha-tocopherol
- Description
- Not Available
- Structure
Structure for 13'-carboxy-alpha-tocopherol
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 460.699
Monoisotopic: 460.355260026 - Chemical Formula
- C29H48O4
- InChI Key
- NJIUWSABAIXPGI-ZLLRIDPDSA-N
- InChI
- InChI=1S/C29H48O4/c1-19(13-9-15-21(3)28(31)32)11-8-12-20(2)14-10-17-29(7)18-16-25-24(6)26(30)22(4)23(5)27(25)33-29/h19-21,30H,8-18H2,1-7H3,(H,31,32)/t19-,20+,21?,29+/m0/s1
- IUPAC Name
- (6S,10R)-13-[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-2,6,10-trimethyltridecanoic acid
- SMILES
- C[C@@H](CCC[C@@H](C)CCC[C@]1(C)CCC2=C(O1)C(C)=C(C)C(O)=C2C)CCCC(C)C(O)=O
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 217.58905 predictedDeepCCS 1.0 (2019) [M+H]+ 219.98462 predictedDeepCCS 1.0 (2019) [M+Na]+ 225.89716 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 6.25e-05 mg/mL ALOGPS logP 7.38 ALOGPS logP 9.44 Chemaxon logS -6.9 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 13 Chemaxon Refractivity 137.07 m3·mol-1 Chemaxon Polarizability 56.54 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon