Summary

IMPPAT Phytochemical identifier: IMPHY011554

Phytochemical name: beta-Tocopherol

Synonymous chemical names:
beta tocopherol, beta-tocopherol, tocopherol, beta, tocopherol, beta-, β-tocopherol

External chemical identifiers:
CID:6857447, ChEBI:47771, ZINC:ZINC000003875985, FDASRS:9U6A490501, SureChEMBL:SCHEMBL39202, MolPort-006-109-296

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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)cc(c2C)O

InChI:
InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m1/s1

InChIKey:
WGVKWNUPNGFDFJ-DQCZWYHMSA-N

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

Functional groups:
cO, cOC

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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: 1.61

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Chemical structure download