Summary

IMPPAT Phytochemical identifier: IMPHY017838

Phytochemical name: Methyl (E)-trans-alpha-bergamota-2,10-dien-12-oate

Synonymous chemical names:
methyl (e)-trans-α-bergamota-2,10-dien-12-oate

External chemical identifiers:
CID:91747481

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Chemical structure information

SMILES:
COC(=O)/C(=C/CC[C@]1(C)[C@H]2CC=C([C@@H]1C2)C)/C

InChI:
InChI=1S/C16H24O2/c1-11-7-8-13-10-14(11)16(13,3)9-5-6-12(2)15(17)18-4/h6-7,13-14H,5,8-10H2,1-4H3/b12-6+/t13-,14-,16+/m0/s1

InChIKey:
ZTBCGQOFWCYELA-KDZHCKJRSA-N

DeepSMILES:
COC=O)/C=C/CC[C@]C)[C@H]CC=C[C@@H]6C6))C)))))))))/C

Functional groups:
C/C=C(C)C(=O)OC, 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: 3.12

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Chemical structure download