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D-alpha-Tocotrienol

CAT: 0926-FT138489-03Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-FT138489-03Size:25 mg
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CAS Number
1721-51-3
MDL Number
MFCD11045308
Smiles
CC1=C (C2=C (CCC (O2) (C) CCC=C (C) CCC=C (C) CCC=C (C) C) C (=C1O) C) C
Molecular Formula
C29H44O2
Molecular Weight
424.66 g/mol
Controlled
No

Chemical Information

Alpha-Tocotrienol

Alpha-tocotrienol is a tocotrienol that is chroman-6-ol substituted by methyl groups at positions 2, 5, 7 and 8 and a farnesyl chain at position 2. It has been found in palm oil derived from Elaeis guineensis. It has a role as a ferroptosis inhibitor, a neuroprotective agent, a plant metabolite and a human metabolite. It is a vitamin E and a tocotrienol.

CAS Number1721-51-3
PubChem CID5282347
IUPAC Name(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol
Molecular FormulaC29H44O2
Molecular Weight424.7
XLogP9.3
Topological Polar Surface Area29.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count9
Heavy Atom Count31
Formal Charge0
Complexity654
SMILES
CC1=C(C2=C(CC[C@@](O2)(C)CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)C(=C1O)C)C
InChI
InChI=1S/C29H44O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h12,14,16,30H,9-11,13,15,17-19H2,1-8H3/b21-14+,22-16+/t29-/m1/s1
InChIKey
RZFHLOLGZPDCHJ-XZXLULOTSA-N
Chemical Structure
2D Structure
2D structure of Alpha-Tocotrienol
CAS: 1721-51-3
CID: 5282347
Formula: C29H44O2
MW: 424.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight424.7
XLogP39.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count9
Exact Mass424.334130642
Monoisotopic Mass424.334130642
Topological Polar Surface Area29.5 Ų
Heavy Atom Count31
Formal Charge0
Complexity654
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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