Summary

IMPPAT Phytochemical identifier: IMPHY009743

Phytochemical name: beta-Gurjunene

Synonymous chemical names:
beta-gurjunene, gurjunene, beta, gurjunene,beta-, gurjunene.beta-, β- gurjunene, β-gurjunene

External chemical identifiers:
CID:6450812, ChEBI:80940, SureChEMBL:SCHEMBL3438791

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Chemical structure information

SMILES:
C[C@@H]1CC[C@@H]2[C@H]([C@H]3[C@@H]1CCC3=C)C2(C)C

InChI:
InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h9,11-14H,2,5-8H2,1,3-4H3/t9-,11-,12-,13-,14-/m1/s1

InChIKey:
IRCZVRWQUNZGSH-DKTYCGPESA-N

DeepSMILES:
C[C@@H]CC[C@@H][C@H][C@H][C@@H]7CCC5=C))))))C3C)C

Functional groups:
C=C(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2CCCC3CC3C12

Scaffold Graph/Node level:
CC1CCC2CCCC3CC3C12

Scaffold Graph level:
CC1CCC2CCCC3CC3C12

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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: Aromadendrane sesquiterpenoids

NP-Likeness score: 2.991

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Chemical structure download