Summary

IMPPAT Phytochemical identifier: IMPHY004684

Phytochemical name: Wyerone acid

Synonymous chemical names:
wyerone acid

External chemical identifiers:
CID:5281156, ChEBI:10046, FDASRS:5ACW5SO3T4

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Chemical structure information

SMILES:
CC/C=CC#CC(=O)c1ccc(o1)/C=C/C(=O)O

InChI:
InChI=1S/C14H12O4/c1-2-3-4-5-6-12(15)13-9-7-11(18-13)8-10-14(16)17/h3-4,7-10H,2H2,1H3,(H,16,17)/b4-3-,10-8+

InChIKey:
ZLZFXXJOALTVDA-JWAQTBJPSA-N

DeepSMILES:
CC/C=CC#CC=O)cccco5)/C=C/C=O)O

Functional groups:
c/C=C/C(=O)O, cC(=O)C#C/C=CC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccoc1

Scaffold Graph/Node level:
C1CCOC1

Scaffold Graph level:
C1CCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty acids and conjugates

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty acyls

NP Classifier Class: Fatty alcohols, Hydrocarbons

NP-Likeness score: 1.408

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Chemical structure download