Summary

IMPPAT Phytochemical identifier: IMPHY014714

Phytochemical name: (E)-jasmone

Synonymous chemical names:
(e)-jasmone

External chemical identifiers:
CID:1549019, ChEBI:88585, ZINC:ZINC000001531140, FDASRS:7TCS3Y45DR, SureChEMBL:SCHEMBL20383, MolPort-002-514-318

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Chemical structure information

SMILES:
CC/C=C/CC1=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-SNAWJCMRSA-N

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

Functional groups:
C/C=C/C, 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