Summary

IMPPAT Phytochemical identifier: IMPHY001555

Phytochemical name: Jasmone

Synonymous chemical names:
(z)-jasmone, cis-jasmone, jasmone, jasmone,cis-, z-jasmone

External chemical identifiers:
CID:1549018, ChEMBL:CHEMBL2251602, ChEBI:6084, ZINC:ZINC000004467398, FDASRS:RC4W0G9YUK, SureChEMBL:SCHEMBL20385, MolPort-003-929-044

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Chemical structure information

SMILES:
CC/C=CCC1=C(C)CCC1=O

InChI:
InChI=1S/C11H16O/c1-3-4-5-6-10-9(2)7-8-11(10)12/h4-5H,3,6-8H2,1-2H3/b5-4-

InChIKey:
XMLSXPIVAXONDL-PLNGDYQASA-N

DeepSMILES:
CC/C=CCC=CC)CCC5=O

Functional groups:
C/C=CC, CC1=C(C)C(=O)CC1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCC1

Scaffold Graph/Node level:
OC1CCCC1

Scaffold Graph level:
CC1CCCC1

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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: Fatty acids

NP Classifier Superclass: Octadecanoids

NP Classifier Class: Jasmonic acids

NP-Likeness score: 2.274

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Chemical structure download