Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000413

Phytochemical name: alpha-Phellandrene

Synonymous chemical names:
phellandrene, α-fellandrene, α-phellandren, aphellandrene, phellandrene,alpha-, phellandrene, alpha, alpha phellandrene, α-phellandrene*, α-phellandreie, α-pheliandrene, α-phellandrene, *α-phellandrene, alpha-PHELLANDRENE, alpha-phellandrene, alpha-phellandrene*, α-phellendrene

External chemical identifiers:
CID:CID_7460, ChEMBL:CHEMBL3188459, ChEBI:CHEBI:50035, FDASRS:49JV13XE39, SureChEMBL:SCHEMBL159518, MolPort-003-960-040

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Chemical structure information

SMILES:
CC1=CCC(C=C1)C(C)C

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

InChIKey:
OGLDWXZKYODSOB-UHFFFAOYSA-N

DeepSMILES:
CC=CCCC=C6))CC)C

Functional groups:
CC1=CCCC=C1

Link to spectral information:
MSBNK-Fac_Eng_Univ_Tokyo-JP007397

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCCC=C1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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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: 2.835

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Chemical structure download