Summary

IMPPAT Phytochemical identifier: IMPHY017096

Phytochemical name: beta-Barbatene

Synonymous chemical names:
β-barbatene

External chemical identifiers:
CID:14109421, ZINC:ZINC000070455388

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Chemical structure information

SMILES:
C=C1CC[C@@]2(C[C@H]1[C@]1(C)CCC[C@]21C)C

InChI:
InChI=1S/C15H24/c1-11-6-9-13(2)10-12(11)14(3)7-5-8-15(13,14)4/h12H,1,5-10H2,2-4H3/t12-,13-,14+,15-/m1/s1

InChIKey:
RTONMYLSQISFQA-APIJFGDWSA-N

DeepSMILES:
C=CCC[C@@]C[C@H]6[C@]C)CCC[C@]85C))))))))C

Functional groups:
C=C(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2CC1C1CCCC21

Scaffold Graph/Node level:
CC1CCC2CC1C1CCCC21

Scaffold Graph level:
CC1CCC2CC1C1CCCC21

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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: Sesquiterpenoids

NP Classifier Class: Gymnomitrane sesquiterpenoids

NP-Likeness score: 3.147

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Chemical structure download