Metabolite CDMHHC
- Name
- CDMHHC
- 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-UHFFFAOYSA-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)
- IUPAC Name
- 7-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl)-4-methylheptanoic acid
- SMILES
- CC(CCCC1(C)CCC2=C(C)C(O)=C(C)C(C)=C2O1)CCC(O)=O
- Reactions
- alpha-Tocopherol succinate 13'-hydroxychromanol
- 13'-hydroxychromanol 13'-carboxychromanol
- 13'-carboxychromanol CDMDHC
- 13'-hydroxychromanol 13'-carboxychromanol
- Tocopherol 13'-hydroxychromanol
- 13'-hydroxychromanol 13'-carboxychromanol
- 13'-carboxychromanol CDMDHC
- 13'-hydroxychromanol 13'-carboxychromanol
- alpha-Tocopherol acetate 13'-hydroxychromanol
- 13'-hydroxychromanol 13'-carboxychromanol
- 13'-carboxychromanol CDMDHC
- 13'-hydroxychromanol 13'-carboxychromanol
- D-alpha-Tocopherol acetate 13'-hydroxychromanol
- 13'-hydroxychromanol 13'-carboxychromanol
- 13'-carboxychromanol CDMDHC
- 13'-hydroxychromanol 13'-carboxychromanol
- alpha-Tocopherol succinate 13'-hydroxychromanol
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 187.52733 predictedDeepCCS 1.0 (2019) [M+H]+ 189.88531 predictedDeepCCS 1.0 (2019) [M+Na]+ 195.97865 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- 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 40.79 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