Metabolite alpha-carboxydimethyldecadienylhydroxychromanol

Name

alpha-carboxydimethyldecadienylhydroxychromanol

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 418.618
Monoisotopic: 418.308309832

Chemical Formula

C₂₆H₄₂O₄

InChI Key

FKTCHXAVPYGOSM-FIAZIHOUSA-N

InChI

InChI=1S/C26H42O4/c1-17(9-7-10-18(2)12-13-23(27)28)11-8-15-26(6)16-14-22-21(5)24(29)19(3)20(4)25(22)30-26/h17-18,29H,7-16H2,1-6H3,(H,27,28)/t17-,18+,26-/m1/s1

IUPAC Name

(4S,8R)-11-[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-4,8-dimethylundecanoic acid

SMILES

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

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0uxr-1236900000-8ed980b3d89ed3db1bf8
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01b9-0006900000-0ee28b4f9f3c88bfe652
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-096r-1709200000-56859ea69b0cb06d0e14
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-7249000000-3ff6a2aa77347adcd7ad
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-003r-1329000000-37fb5f61cc4edb1ebbd0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a5a-9450000000-ccf9ff103694bb69c3e7

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	198.63158	predicted	DeepCCS 1.0 (2019)
[M+H]+	200.98958	predicted	DeepCCS 1.0 (2019)
[M+Na]+	207.17348	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.000205 mg/mL	ALOGPS
logP	6.43	ALOGPS
logP	8.01	Chemaxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	5.04	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	11	Chemaxon
Refractivity	123.29 m³·mol^-1	Chemaxon
Polarizability	50.7 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 alpha-carboxydimethyldecadienylhydroxychromanol

Structure for alpha-carboxydimethyldecadienylhydroxychromanol

Collision Cross Sections (CCS)