Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID007168

Phytochemical name: beta-Tocotrienol

Synonymous chemical names:
β-tocotrienol, beta-tocotrienol

External chemical identifiers:
CID:CID_5282348, ChEBI:CHEBI:33275, ZINC:ZINC000004655035, FDASRS:CHH810ZM8C, SureChEMBL:SCHEMBL66599, MolPort-039-338-519

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Chemical structure information

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

InChI:
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

InChIKey:
FGYKUFVNYVMTAM-WAZJVIJMSA-N

DeepSMILES:
C/C=C\CC[C@]C)CCccO6)cC)ccc6C))O))))))))))))/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-Kyoto_Univ-CA000180, MSBNK-Kyoto_Univ-CA000179

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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: 2.169

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Chemical structure download