Summary

IMPPAT Phytochemical identifier: IMPHY002092

Phytochemical name: Pseudocarene

Synonymous chemical names:
beta-carene

External chemical identifiers:
CID:121493613, FDASRS:RTR3M4S6PR

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Chemical structure information

SMILES:
C=C1CC[C@H]2[C@@H](C1)C2(C)C

InChI:
InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h8-9H,1,4-6H2,2-3H3/t8-,9+/m0/s1

InChIKey:
LCWMKIHBLJLORW-DTWKUNHWSA-N

DeepSMILES:
C=CCC[C@H][C@@H]C6)C3C)C

Functional groups:
C=C(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2CC2C1

Scaffold Graph/Node level:
CC1CCC2CC2C1

Scaffold Graph level:
CC1CCC2CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Hydrocarbons

ClassyFire Class: Unsaturated hydrocarbons

ClassyFire Subclass: Branched unsaturated hydrocarbons

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Carane monoterpenoids

NP-Likeness score: 2.996

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Chemical structure download