Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000597

Phytochemical name: (+)-beta-Phellandrene

Synonymous chemical names:
d-beta-phellandrene, beta-phellandrene*, beta-Phellandrene, beta phellandrene, β-phellandrene, (+)-beta-phellandrene, 1(7),2-p-menthediene, beta-phellandrene

External chemical identifiers:
CID:CID_442484, ChEBI:CHEBI:53, ZINC:ZINC000001532247, FDASRS:7554ZL3VUX, SureChEMBL:SCHEMBL2531709

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Chemical structure information

SMILES:
CC([C@@H]1CCC(=C)C=C1)C

InChI:
InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8,10H,3,5,7H2,1-2H3/t10-/m0/s1

InChIKey:
LFJQCDVYDGGFCH-JTQLQIEISA-N

DeepSMILES:
CC[C@@H]CCC=C)C=C6))))))C

Functional groups:
C=C(C)C=CC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C=CCCC1

Scaffold Graph/Node level:
CC1CCCCC1

Scaffold Graph level:
CC1CCCCC1

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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: Monocyclic monoterpenoids

NP-Likeness score: 3.438

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Chemical structure download