D-β-Tocotrienol - Moligand™,≥98% , CAS No.490-23-3

CAS: 490-23-3 Cat. No.: D769908 Molecular Weight: 410.63 EC Number: 207-708-0 PubChem CID: 5282348

GRADE & PURITY Moligand™, ≥98%

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

β-Tocotrienol is an isomer of vitamin E. β-Tocotrienol is a less potent antioxidant than α-tocotrienol. β-Tocotrienol can be found in the tocotrienol-rich fraction (TRF) of palm oil, which possesses anti-carcinogenic effects in vitro on human colon carcinoma and prostate cancer cells. β-Tocotrienol inhibits the growth of A549 (GI50 = 1.38 μM) and U87MG (GI50 = 2.53 μM) cells. β-Tocotrienol also induces apoptosis in cancer cells. β-Tocotrienol can inhibit PD-L1 expression and mitigates PD-L1-mediated immune suppression in vitro and in vivo.

Specifications

Specifications & Purity

Moligand™, ≥98%

Storage

Protected from light, Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1=CC(=C(C2=C1OC(CC2)(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C)O
• IUPAC Name: (2R)-2,5,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol
• InChIKey: FGYKUFVNYVMTAM-WAZJVIJMSA-N
• INCHI: 1S/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h11,13,15,19,29H,8-10,12,14,16-18H2,1-7H3/b21-13+,22-15+/t28-/m1/s1
• Isomeric SMILES: CC1=CC(=C(C2=C1O[C@](CC2)(C)CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)C)O
• PubChem CID: 5282348
• Molecular Weight: 410.63

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Prenol lipids
      • Subclass Quinone and hydroquinone lipids
        • Level5 Vitamin E compounds
          • Level6 Tocotrienols

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Quinone and hydroquinone lipids
• Intermediate Tree Nodes: Vitamin E compounds
• Direct Parent: Tocotrienols
• Alternative Parents: Diterpenoids 1-benzopyrans Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Oxacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tocotrienol - Diterpenoid - 1-benzopyran - Benzopyran - Chromane - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Benzenoid - Oxacycle - Organoheterocyclic compound - Ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as tocotrienols. These are vitamin E derivatives containing an unsaturated trimethyltrideca-3,7,11-trien-1-yl chain attached to the carbon C6 atom of a benzopyran ring system. The differ from tocopherols that contain a saturated trimethyltridecyl chain.
• External Descriptors: Vitamin E

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Sensitivity: Moisture sensitive
• Molecular Weight: 410.600 g/mol
• XLogP3: 8.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 9
• Exact Mass: 410.318 Da
• Monoisotopic Mass: 410.318 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 625.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 2
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 2
• Covalently-Bonded Unit Count: 1

References

1. Wenjing Li, Ling Xiao, Juan Qi, Yuanyuan Zhang, Zhu Huang, Liangliang Zhu.  (2025)  β-Glucuronidase Acts as a Novel Nonantioxidative Target for Vitamin E.  JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY,      [PMID:40671374] [10.1021/acs.jafc.5c03447]

2. Sheng Zhou, Yuxiu Wen, Yiting Duan, Qi Li, Yuan Gao, Xiuzhu Yu.  (2021)  Functional Properties and Composition of New “Nut” Oil Obtained from Xanthium sibiricum Seeds.  EUROPEAN JOURNAL OF LIPID SCIENCE AND TECHNOLOGY,  124  (4): (2100135).  [PMID:] [10.1002/ejlt.202100135]

3. Shuo Zou, Hongzeng Ai, Pengkai Xie, Yee-Ying Lee, Ying Huang, Hong Shyang Pei, Mingchen Xu, Yong Wang, Zhen Zhang.  (2025)  Design and mechanistic insights of diacylglycerol-based microemulsions for enhanced transdermal delivery: experimental optimization and molecular dynamics simulation.  JOURNAL OF COLLOID AND INTERFACE SCIENCE,      [PMID:41205530] [10.1016/j.jcis.2025.139399]