Summary

IMPPAT Phytochemical identifier: IMPHY012914

Phytochemical name: trans-Sabinyl acetate

Synonymous chemical names:
(e)-sabinyl acetate, e-sabinyl acetate, trans-sabiny1 acetate, trans-sabinyl acetate, trans-sabinyl acetate [(e)-sabinyl acetate]

External chemical identifiers:
CID:6430313

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Chemical structure information

SMILES:
CC(=O)O[C@H]1C[C@@]2(C(C1=C)C2)C(C)C

InChI:
InChI=1S/C12H18O2/c1-7(2)12-5-10(12)8(3)11(6-12)14-9(4)13/h7,10-11H,3,5-6H2,1-2,4H3/t10?,11-,12+/m0/s1

InChIKey:
PBWRFXQNNGSAQG-GLXQMMQGSA-N

DeepSMILES:
CC=O)O[C@H]C[C@@]CC5=C))C3))CC)C

Functional groups:
C=C(C)C, CC(=O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2CC12

Scaffold Graph/Node level:
CC1CCC2CC12

Scaffold Graph level:
CC1CCC2CC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Monoterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Thujane monoterpenoids

NP-Likeness score: 3.072

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Chemical structure download