Metabolite CMBHC
- Name
- CMBHC
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 320.429
Monoisotopic: 320.198759382 - Chemical Formula
- C19H28O4
- InChI Key
- QWPNLVBAEZJBMI-UHFFFAOYSA-N
- InChI
- InChI=1S/C19H28O4/c1-11(18(21)22)7-6-9-19(5)10-8-15-14(4)16(20)12(2)13(3)17(15)23-19/h11,20H,6-10H2,1-5H3,(H,21,22)
- IUPAC Name
- 5-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl)-2-methylpentanoic acid
- SMILES
- CC(CCCC1(C)CCC2=C(C)C(O)=C(C)C(C)=C2O1)C(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]- 189.1131388 predictedDarkChem Lite v0.1.0 [M-H]- 180.67339 predictedDeepCCS 1.0 (2019) [M+H]+ 187.3770388 predictedDarkChem Lite v0.1.0 [M+H]+ 183.0314 predictedDeepCCS 1.0 (2019) [M+Na]+ 188.0650388 predictedDarkChem Lite v0.1.0 [M+Na]+ 189.12453 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 21376768
- Predicted Properties
Property Value Source Water Solubility 0.0379 mg/mL ALOGPS logP 4.16 ALOGPS logP 5.31 Chemaxon logS -3.9 ALOGPS pKa (Strongest Acidic) 4.3 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 5 Chemaxon Refractivity 91.16 m3·mol-1 Chemaxon Polarizability 36.7 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon