Summary

IMPPAT Phytochemical identifier: IMPHY008863

Phytochemical name: Grasshopper ketone

Synonymous chemical names:
grasshopper ketone, grasshopperketone, grasshopper ketone

External chemical identifiers:
CID:13922639, ChEMBL:CHEMBL4215207, ZINC:ZINC000012153038

---

Chemical structure information

SMILES:
CC(=O)C=C=C1C(C)(C)C[C@@H](C[C@@]1(C)O)O

InChI:
InChI=1S/C13H20O3/c1-9(14)5-6-11-12(2,3)7-10(15)8-13(11,4)16/h5,10,15-16H,7-8H2,1-4H3/t6?,10-,13+/m0/s1

InChIKey:
QMXLZUOHZGYGDY-JBGXHEPSSA-N

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

Functional groups:
CC(=O)C=C=C(C)C, CO

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCCCC1

Scaffold Graph/Node level:
CC1CCCCC1

Scaffold Graph level:
CC1CCCCC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Apocarotenoids

NP Classifier Class: Apocarotenoids (β-), Megastigmanes

NP-Likeness score: 2.541

---

Chemical structure download