Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID007167

Phytochemical name: alpha-Tocotrienol

Synonymous chemical names:
alpha-tocotrienol, α-tocotrienol

External chemical identifiers:
CID:CID_5282347, ChEMBL:CHEMBL120276, ChEBI:CHEBI:33270, ZINC:ZINC000004655034, FDASRS:B6LXL1832Y, SureChEMBL:SCHEMBL242672, MolPort-039-139-046

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Chemical structure information

SMILES:
C/C(=C\CC[C@]1(C)CCc2c(O1)c(C)c(c(c2C)O)C)/CC/C=C(/CCC=C(C)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

DeepSMILES:
C/C=C\CC[C@]C)CCccO6)cC)ccc6C))O))C)))))))))))/CC/C=C/CCC=CC)C)))))\C

Functional groups:
C/C=C(\C)C, cOC, cO, C/C=C(/C)C, CC=C(C)C

Link to spectral information:
MSBNK-RIKEN-PR100477, MSBNK-RIKEN_ReSpect-PS125601, MSBNK-RIKEN_ReSpect-PS125602, MSBNK-RIKEN_ReSpect-PS125603, MSBNK-RIKEN_ReSpect-PS125604, MSBNK-RIKEN_ReSpect-PS125605

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CCCO2

Scaffold Graph/Node level:
C1CCC2OCCCC2C1

Scaffold Graph level:
C1CCC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Quinone and hydroquinone lipids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Meroterpenoids

NP Classifier Class: Prenyl quinone meroterpenoids

NP-Likeness score: 2.041

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Chemical structure download