Summary

IMPPAT Phytochemical identifier: IMPHY014552

Phytochemical name: alpha-trans-Bergamotenol

Synonymous chemical names:
alpha-trans-bergamotenol

External chemical identifiers:
CID:101352468

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Chemical structure information

SMILES:
CC1=CC[C@H]2C[C@@H]1[C@]2(C)CC/C=C(C(=O)O)/C

InChI:
InChI=1S/C15H22O2/c1-10-6-7-12-9-13(10)15(12,3)8-4-5-11(2)14(16)17/h5-6,12-13H,4,7-9H2,1-3H3,(H,16,17)/b11-5-/t12-,13-,15+/m0/s1

InChIKey:
CTORLPNPQPAKGI-VLKQAIDCSA-N

DeepSMILES:
CC=CC[C@H]C[C@@H]6[C@]4C)CC/C=CC=O)O))/C

Functional groups:
C/C=C(/C)C(=O)O, 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: 3.377

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Chemical structure download