A-Tocotrienol

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CAS Number

58864-81-6

Purity

=95%

Smiles

CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1

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 Number	58864-81-6
PubChem CID	5282347
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 Formula	C29H44O2
Molecular Weight	424.7
XLogP	9.3
Topological Polar Surface Area	29.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	9
Heavy Atom Count	31
Formal Charge	0
Complexity	654

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

CAS: 58864-81-6

CID: 5282347

Formula: C29H44O2

MW: 424.7

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	424.7
XLogP3	9.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	9
Exact Mass	424.334130642
Monoisotopic Mass	424.334130642
Topological Polar Surface Area	29.5 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	654
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	2
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
HY-108693-01	β-Tocotrienol
HY-108694-01	γ-Tocotrienol
sc-221191C	α-Tocotrienol
sc-205547	δ-Tocotrienol
JH917672	Tocotrienol

A-Tocotrienol

Chemical Information

Alternative Products

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