Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000320

Phytochemical name: gamma-Tocopherol

Synonymous chemical names:
Tocopherol, gamma-, tocopherol,gamma-, gamma-tocopherol, γ-tocopherol, tocopherol, gamma, gama-tocopherol

External chemical identifiers:
CID:CID_92729, ChEMBL:CHEMBL2151591, ChEBI:CHEBI:18185, ZINC:ZINC000004284471, FDASRS:8EF1Z1238F, SureChEMBL:SCHEMBL120346, MolPort-003-939-630

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Chemical structure information

SMILES:
C[C@H](CCC[C@@H](CCCC(C)C)C)CCC[C@]1(C)CCc2c(O1)c(C)c(c(c2)O)C

InChI:
InChI=1S/C28H48O2/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/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m1/s1

InChIKey:
QUEDXNHFTDJVIY-DQCZWYHMSA-N

DeepSMILES:
C[C@H]CCC[C@@H]CCCCC)C)))))C)))))CCC[C@]C)CCccO6)cC)ccc6)O))C

Functional groups:
cO, cOC

Link to spectral information:
MSBNK-RIKEN_ReSpect-PS069701, MSBNK-RIKEN_ReSpect-PS069702, MSBNK-RIKEN_ReSpect-PS069703, MSBNK-RIKEN_ReSpect-PS069704, MSBNK-RIKEN_ReSpect-PS069705

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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: 1.571

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Chemical structure download