Metabolite 13'-hydroxy-alpha-tocopherol

Name

13'-hydroxy-alpha-tocopherol

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 446.7055
Monoisotopic: 446.375995466

Chemical Formula

C₂₉H₅₀O₃

InChI Key

URYLCCKXLNXSRS-XIRVVSDESA-N

InChI

InChI=1S/C29H50O3/c1-20(13-9-14-22(3)19-30)11-8-12-21(2)15-10-17-29(7)18-16-26-25(6)27(31)23(4)24(5)28(26)32-29/h20-22,30-31H,8-19H2,1-7H3/t20-,21+,22?,29+/m0/s1

IUPAC Name

(2R)-2-[(4R,8S)-13-hydroxy-4,8,12-trimethyltridecyl]-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-6-ol

SMILES

CC(CO)CCC[C@@H](C)CCC[C@@H](C)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

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-05pk-2796500000-696d167e7dff626a2856
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004j-3633900000-a2957fb042fc9bd064c4
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0000900000-b5da94f35f4c1e1335e2
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-0901700000-6087217d38266428866e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-9605200000-4d351782e10ebdafde08
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03g0-0866900000-6ccdb8c568968fea8e0f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-9740100000-141d3c6ecc98c6e1c71b

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	233.4299339	predicted	DarkChem Lite v0.1.0
[M-H]-	213.07996	predicted	DeepCCS 1.0 (2019)
[M+H]+	232.6837339	predicted	DarkChem Lite v0.1.0
[M+H]+	215.47551	predicted	DeepCCS 1.0 (2019)
[M+Na]+	232.9781339	predicted	DarkChem Lite v0.1.0
[M+Na]+	221.38805	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0012559
ChemSpider: 34999549
ChEBI: 84962

Predicted Properties

Property	Value	Source
Water Solubility	3.7e-05 mg/mL	ALOGPS
logP	8.07	ALOGPS
logP	9.15	Chemaxon
logS	-7.1	ALOGPS
pKa (Strongest Acidic)	10.8	Chemaxon
pKa (Strongest Basic)	-1.7	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	3	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	49.69 Å²	Chemaxon
Rotatable Bond Count	13	Chemaxon
Refractivity	137.23 m³·mol^-1	Chemaxon
Polarizability	57.32 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

Metabolite 13'-hydroxy-alpha-tocopherol

Structure for 13'-hydroxy-alpha-tocopherol

Collision Cross Sections (CCS)