Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000628

Phytochemical name: (-)-beta-Bourbonene

Synonymous chemical names:
β-bourbonene*, beta-Bourbonene, beta-bourbonene, β-bourbonene, (-)-β-bourbonene, linalool (and β-bourbonene), b-bourbonene, beta- bourbonene, β-bourbenene, bbourbonene

External chemical identifiers:
CID:CID_62566, ZINC:ZINC000059778978, FDASRS:KIZ51R7NTL

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Chemical structure information

SMILES:
CC([C@@H]1CC[C@@]2([C@H]1[C@H]1C(=C)CC[C@@H]21)C)C

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

InChIKey:
YIRAHEODBQONHI-ZQNQSHIBSA-N

DeepSMILES:
CC[C@@H]CC[C@@][C@H]5[C@H]C=C)CC[C@@H]75))))))C)))))C

Functional groups:
C=C(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2C3CCCC3C12

Scaffold Graph/Node level:
CC1CCC2C3CCCC3C12

Scaffold Graph level:
CC1CCC2C3CCCC3C12

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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: Bourbonane sesquiterpenoids

NP-Likeness score: 3.265

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Chemical structure download