Summary

IMPPAT Phytochemical identifier: IMPHY017840

Phytochemical name: trans-alpha-Bergamotol acetate

Synonymous chemical names:
trans-α-bergamotolacetate

External chemical identifiers:
CID:91747489

---

Chemical structure information

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

InChI:
InChI=1S/C17H26O2/c1-12(11-19-14(3)18)6-5-9-17(4)15-8-7-13(2)16(17)10-15/h6-7,15-16H,5,8-11H2,1-4H3/b12-6+/t15-,16-,17+/m0/s1

InChIKey:
BDYQEBZJCFGMCH-WIFJEQQVSA-N

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

Functional groups:
C/C=C(/C)C, CC=C(C)C, COC(C)=O

---

Molecular scaffolds

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

Scaffold Graph/Node level:
C1CC2CC(C1)C2

Scaffold Graph level:
C1CC2CC(C1)C2

---

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: 3.055

---

Chemical structure download