Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID002800

Phytochemical name: Pinene

Synonymous chemical names:
pinene, Pinene

Chemical structure information

SMILES:
CC1CCC2CC1C2(C)C

InChI:
InChI=1S/C10H18/c1-7-4-5-8-6-9(7)10(8,2)3/h7-9H,4-6H2,1-3H3

InChIKey:
XOKSLPVRUOBDEW-UHFFFAOYSA-N

DeepSMILES:
CCCCCCC6C4C)C

Link to spectral information:
MSBNK-Eawag-EQ00353252, MSBNK-Eawag-EQ00353253, MSBNK-Eawag-EQ00353251, MSBNK-Eawag-EQ00353254, MSBNK-Eawag-EQ00353255, MSBNK-Eawag-EQ00353256, MSBNK-Eawag-EQ00353209, MSBNK-Eawag-EQ00353203, MSBNK-Eawag-EQ00353207, MSBNK-Eawag-EQ00353206, MSBNK-Eawag-EQ00353205, MSBNK-Eawag-EQ00353204, MSBNK-Eawag-EQ00353202, MSBNK-Eawag-EQ00353201, MSBNK-Eawag-EQ00353208

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC2CC(C1)C2

Scaffold Graph/Node level:
C1CC2CC(C1)C2

Scaffold Graph level:
C1CC2CC(C1)C2

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Chemical classification

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Pinane monoterpenoids

NP-Likeness score: 2.521

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Chemical structure download