Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID004613

Phytochemical name: delta-Tocotrienol

Synonymous chemical names:
delta-tocotrienol, δ-tocotrienol

External chemical identifiers:
CID:CID_5282350, ChEMBL:CHEMBL121305, ChEBI:CHEBI:33276, ZINC:ZINC000003791931, FDASRS:1SRB74OWSI, SureChEMBL:SCHEMBL8408117, MolPort-005-945-789

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Chemical structure information

SMILES:
C/C(=C\CC[C@]1(C)CCc2c(O1)c(C)cc(c2)O)/CC/C=C(/CCC=C(C)C)\C

InChI:
InChI=1S/C27H40O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h10,12,14,18-19,28H,7-9,11,13,15-17H2,1-6H3/b21-12+,22-14+/t27-/m1/s1

InChIKey:
ODADKLYLWWCHNB-LDYBVBFYSA-N

DeepSMILES:
C/C=C\CC[C@]C)CCccO6)cC)ccc6)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-RIKEN_ReSpect-PS125803, MSBNK-RIKEN_ReSpect-PS125802, MSBNK-RIKEN-PR100479, MSBNK-RIKEN_ReSpect-PS125801

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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: 2.222

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Chemical structure download