Summary

IMPPAT Phytochemical identifier: IMPHY016042

Phytochemical name: trans-Myrtanyl acetate

Synonymous chemical names:
trans-myrtanol cetate, trans-myrtanyl acetate

External chemical identifiers:
CID:16656318, ZINC:ZINC000000388669

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Chemical structure information

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

InChI:
InChI=1S/C12H20O2/c1-8(13)14-7-9-4-5-10-6-11(9)12(10,2)3/h9-11H,4-7H2,1-3H3/t9-,10+,11+/m1/s1

InChIKey:
UWHRPSXEBAXLDR-VWYCJHECSA-N

DeepSMILES:
CC=O)OC[C@H]CC[C@H]C[C@@H]6C4C)C

Functional groups:
COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC2CC(C1)C2

Scaffold Graph/Node level:
C1CC2CC(C1)C2

Scaffold Graph level:
C1CC2CC(C1)C2

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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: Pinane monoterpenoids

NP-Likeness score: 2.146

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Chemical structure download