Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID002347

Phytochemical name: Elemol acetate

Synonymous chemical names:
elemol acetate, Elemol acetate

External chemical identifiers:
CID:CID_12978153

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Chemical structure information

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

InChI:
InChI=1S/C17H28O2/c1-8-17(7)10-9-14(11-15(17)12(2)3)16(5,6)19-13(4)18/h8,14-15H,1-2,9-11H2,3-7H3/t14-,15+,17-/m1/s1

InChIKey:
WIOCBQJVVCZHFB-HLLBOEOZSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCCCC1

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: Sesquiterpenoids

NP Classifier Class: Elemane sesquiterpenoids

NP-Likeness score: 2.578

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Chemical structure download