Summary

IMPPAT Phytochemical identifier: IMPHY003148

Phytochemical name: 2,5-Dihydroxy-3-undecyl-1,4-benzoquinone potassium

Synonymous chemical names:
potassium embelate

External chemical identifiers:
CID:23677950

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Chemical structure information

SMILES:
CCCCCCCCCCCC1=C(O)C(=CC(=O)C1=O)[O-].[K+]

InChI:
InChI=1S/C17H26O4.K/c1-2-3-4-5-6-7-8-9-10-11-13-16(20)14(18)12-15(19)17(13)21;/h12,18,20H,2-11H2,1H3;/q;+1/p-1

InChIKey:
JTDBRMZIXLDYMK-UHFFFAOYSA-M

DeepSMILES:
CCCCCCCCCCCC=CO)C=CC=O)C6=O))))[O-].[K+]

Functional groups:
CC1=C(O)C([O-])=CC(=O)C1=O, [K+]

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC=CC1=O

Scaffold Graph/Node level:
OC1CCCCC1O

Scaffold Graph level:
CC1CCCCC1C

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Polyketides

NP-Likeness score: 0.85

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Chemical structure download