Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000017

Phytochemical name: Vitamin E

Synonymous chemical names:
alpha tocopherol, tocopherol, alpha-, α-tocopherol, vitamin e, tocopherol, alpha-tocopherol

External chemical identifiers:
CID:CID_14985, ChEMBL:CHEMBL47, ChEBI:CHEBI:18145, ZINC:ZINC000004095858, FDASRS:N9PR3490H9, SureChEMBL:SCHEMBL3097, MolPort-000-735-907

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Chemical structure information

SMILES:
C[C@@H](CCC[C@]1(C)CCc2c(O1)c(C)c(c(c2C)O)C)CCC[C@@H](CCCC(C)C)C

InChI:
InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1

InChIKey:
GVJHHUAWPYXKBD-IEOSBIPESA-N

DeepSMILES:
C[C@@H]CCC[C@]C)CCccO6)cC)ccc6C))O))C)))))))))))CCC[C@@H]CCCCC)C)))))C

Functional groups:
cO, cOC

Link to spectral information:
MSBNK-RIKEN_ReSpect-PS001803, MSBNK-RIKEN_ReSpect-PS001806, MSBNK-RIKEN_ReSpect-PS001805, MSBNK-RIKEN_ReSpect-PS001804, MSBNK-RIKEN_ReSpect-PS001801, MSBNK-MSSJ-MSJ00169, MSBNK-MSSJ-MSJ00168, MSBNK-MSSJ-MSJ00167, MSBNK-RIKEN_ReSpect-PS001802

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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: 1.5

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Chemical structure download