Summary

IMPPAT Phytochemical identifier: IMPHY010908

Phytochemical name: alpha-Tocopherolquinone

Synonymous chemical names:
alpha tocopherolquinone, alpha-tocopherolquinone, alpha-tocopherylquinone, alpha-tocoquinone, tocopherylquinone,alpha, α-tocopherolquinone

External chemical identifiers:
CID:2734086, ChEMBL:CHEMBL1223852, ZINC:ZINC000008214693, FDASRS:ZO763K43XR, SureChEMBL:SCHEMBL3045963, MolPort-023-220-687

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Chemical structure information

SMILES:
C[C@H](CCC[C@@H](CCCC(C)C)C)CCC[C@](CCC1=C(C)C(=O)C(=C(C1=O)C)C)(O)C

InChI:
InChI=1S/C29H50O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h20-22,32H,9-19H2,1-8H3/t21-,22-,29-/m1/s1

InChIKey:
LTVDFSLWFKLJDQ-IEOSBIPESA-N

DeepSMILES:
C[C@H]CCC[C@@H]CCCCC)C)))))C)))))CCC[C@]CCC=CC)C=O)C=CC6=O))C))C)))))))O)C

Functional groups:
CC1=C(C)C(=O)C(C)=C(C)C1=O, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC(=O)C=C1

Scaffold Graph/Node level:
OC1CCC(O)CC1

Scaffold Graph level:
CC1CCC(C)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Meroterpenoids

NP Classifier Class: Prenyl quinone meroterpenoids

NP-Likeness score: 1.112

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Chemical structure download