Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000022

Phytochemical name: alpha-Copaene

Synonymous chemical names:
alphα-copaene, alpha-Copaene, α-copaene*, alpha copaene, α- copaene, α-copaene, alpha-copaene*, α-copeane, alpha-copaene, ααααα-copaene, acopaene, copaene, alpha

External chemical identifiers:
CID:CID_70678558, ChEBI:CHEBI:10221

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Chemical structure information

SMILES:
CC([C@@H]1CC[C@]2([C@@H]3[C@H]1C2C(=CC3)C)C)C

InChI:
InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h5,9,11-14H,6-8H2,1-4H3/t11-,12-,13-,14?,15-/m0/s1

InChIKey:
VLXDPFLIRFYIME-XIQJJJERSA-N

DeepSMILES:
CC[C@@H]CC[C@][C@@H][C@H]6C4C=CC6))C)))))C)))))C

Functional groups:
CC=C(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2C3CCCC2C3C1

Scaffold Graph/Node level:
C1CC2C3CCCC2C3C1

Scaffold Graph level:
C1CC2C3CCCC2C3C1

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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: Copaane sesquiterpenoids

NP-Likeness score: 3.167

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Chemical structure download