Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001004

Phytochemical name: trans-alpha-Bergamotol

Synonymous chemical names:
trans-alpha-Bergamotol, trans-α-bergamotol

External chemical identifiers:
CID:CID_91747487

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Chemical structure information

SMILES:
OC/C(=C\CC[C@]1(C)C2CC=C(C1C2)C)/C

InChI:
InChI=1S/C15H24O/c1-11(10-16)5-4-8-15(3)13-7-6-12(2)14(15)9-13/h5-6,13-14,16H,4,7-10H2,1-3H3/b11-5-/t13?,14?,15-/m1/s1

InChIKey:
JGINTSAQGRHGMG-MNWSMPJUSA-N

DeepSMILES:
OC/C=C\CC[C@]C)CCC=CC6C6))C)))))))))/C

Functional groups:
CO, C/C=C(\C)C, CC=C(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CC(C1)C2

Scaffold Graph/Node level:
C1CC2CC(C1)C2

Scaffold Graph level:
C1CC2CC(C1)C2

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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: Sesquiterpenoids

NP Classifier Class: Bergamotane sesquiterpenoids

NP-Likeness score: 3.681

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Chemical structure download