Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID007169

Phytochemical name: gamma-Tocotrienol

Synonymous chemical names:
γ-tocotrienol, gamma-tocotrienol, gama-tocotrienol

External chemical identifiers:
CID:CID_5282349, ChEMBL:CHEMBL120697, ChEBI:CHEBI:33277, ZINC:ZINC000003791929, FDASRS:185QAE24TR, SureChEMBL:SCHEMBL3272929, MolPort-039-139-076

---

Chemical structure information

SMILES:
C/C(=C\CC[C@]1(C)CCc2c(O1)c(C)c(c(c2)O)C)/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)18-16-25-19-26(29)23(5)24(6)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:
OTXNTMVVOOBZCV-WAZJVIJMSA-N

DeepSMILES:
C/C=C\CC[C@]C)CCccO6)cC)ccc6)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-Kyoto_Univ-CA000181, MSBNK-Kyoto_Univ-CA000182, MSBNK-RIKEN-PR100478, MSBNK-RIKEN_ReSpect-PS125701

---

Molecular scaffolds

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

Scaffold Graph/Node level:
C1CCC2OCCCC2C1

Scaffold Graph level:
C1CCC2CCCCC2C1

---

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: 2.13

---

Chemical structure download