Summary
IMPPAT Phytochemical identifier: IMPHY012760
Phytochemical name: delta-Tocotrienol
Synonymous chemical names:delta-tocotrienol, δ-tocotrienol
External chemical identifiers:CID:5282350, ChEMBL:CHEMBL121305, ChEBI:33276, ZINC:ZINC000003791931, FDASRS:1SRB74OWSI, SureChEMBL:SCHEMBL8408117, MolPort-005-945-789
Chemical structure information
SMILES:
C/C(=CCC[C@]1(C)CCc2c(O1)c(C)cc(c2)O)/CC/C=C(/CCC=C(C)C)CInChI:
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/s1InChIKey:
ODADKLYLWWCHNB-LDYBVBFYSA-NDeepSMILES:
C/C=CCC[C@]C)CCccO6)cC)ccc6)O))))))))))))/CC/C=C/CCC=CC)C)))))CFunctional groups:
C/C=C(/C)C, CC=C(C)C, cO, cOC
Molecular scaffolds
Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CCCO2Scaffold Graph/Node level:
C1CCC2OCCCC2C1Scaffold Graph level:
C1CCC2CCCCC2C1
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Lipids and lipid-like moleculesClassyFire 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
Chemical structure download