Summary

IMPPAT Phytochemical identifier: IMPHY017515

Phytochemical name: beta-Ionyl acetate

Synonymous chemical names:
b-ionol acetate

External chemical identifiers:
CID:5797328, ChEBI:169755, FDASRS:7416U6WD2T, SureChEMBL:SCHEMBL3503720

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Chemical structure information

SMILES:
CC(=O)OC(/C=C/C1=C(C)CCCC1(C)C)C

InChI:
InChI=1S/C15H24O2/c1-11-7-6-10-15(4,5)14(11)9-8-12(2)17-13(3)16/h8-9,12H,6-7,10H2,1-5H3/b9-8+

InChIKey:
WODKSVNXBYBTQC-CMDGGOBGSA-N

DeepSMILES:
CC=O)OC/C=C/C=CC)CCCC6C)C)))))))))C

Functional groups:
C/C=C/C(C)=C(C)C, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCCCC1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Apocarotenoids

NP Classifier Class: Megastigmanes

NP-Likeness score: 2.253

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Chemical structure download