Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID013183

Phytochemical name: Longiborneol acetate

Synonymous chemical names:
Longiborneol acetate, longiborneol acetate

External chemical identifiers:
CID:CID_91752502

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Chemical structure information

SMILES:
CC(=O)O[C@H]1[C@@H]2C3C([C@]1(C)CC3)(C)CCCC2(C)C

InChI:
InChI=1S/C17H28O2/c1-11(18)19-14-13-12-7-10-17(14,5)16(12,4)9-6-8-15(13,2)3/h12-14H,6-10H2,1-5H3/t12?,13-,14-,16?,17+/m0/s1

InChIKey:
NVBYJWWRRWURRN-FHOXXKOASA-N

DeepSMILES:
CC=O)O[C@H][C@@H]CC[C@]5C)CC5)))C)CCCC7C)C

Functional groups:
CC(=O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2C3CCC2C(C1)C3

Scaffold Graph/Node level:
C1CCC2C3CCC2C(C1)C3

Scaffold Graph level:
C1CCC2C3CCC2C(C1)C3

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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: Sesquiterpenoids

NP Classifier Class: Longibornane sesquiterpenoids

NP-Likeness score: 2.643

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Chemical structure download