Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000159

Phytochemical name: beta-Pinene

Synonymous chemical names:
pinene, beta, β- -pinene, nopinene, beta-pinene, β-pinene, $-pinene, Beta-Pinene, β-pinene(3)*, pinene,beta-, beta pinene, pinene, beta-

External chemical identifiers:
CID:CID_14896, ChEMBL:CHEMBL501351, ChEBI:CHEBI:50025, SureChEMBL:SCHEMBL13300, MolPort-004-956-468

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Chemical structure information

SMILES:
C=C1CCC2CC1C2(C)C

InChI:
InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3

InChIKey:
WTARULDDTDQWMU-UHFFFAOYSA-N

DeepSMILES:
C=CCCCCC6C4C)C

Functional groups:
C=C(C)C

Link to spectral information:
MSBNK-Athens_Univ-AU501702, MSBNK-Fac_Eng_Univ_Tokyo-JP007118, MSBNK-Athens_Univ-AU501701

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2CC1C2

Scaffold Graph/Node level:
CC1CCC2CC1C2

Scaffold Graph level:
CC1CCC2CC1C2

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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: Monoterpenoids

NP Classifier Class: Pinane monoterpenoids

NP-Likeness score: 2.973

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Chemical structure download