Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000842

Phytochemical name: beta-Copaene

Synonymous chemical names:
β- copaene, beta-Copaene, β-copaene, beta-copaene, beta copaene

External chemical identifiers:
CID:CID_57339298, ChEBI:CHEBI:64799

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Chemical structure information

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

InChI:
InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h9,11-14H,3,5-8H2,1-2,4H3/t11-,12-,13-,14?,15-/m0/s1

InChIKey:
UPVZPMJSRSWJHQ-XIQJJJERSA-N

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

Functional groups:
C=C(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2C3CCCC2C13

Scaffold Graph/Node level:
CC1CCC2C3CCCC2C13

Scaffold Graph level:
CC1CCC2C3CCCC2C13

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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: 3.197

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Chemical structure download