Structure Database (LMSD)

Common Name
Iridomyrmecin
Systematic Name
Synonyms
LM ID
LMPR0102070057
Formula
Exact Mass
Calculate m/z
168.11503
Status
Active

Classification

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Linepithema humile (#83485)
Insecta (#50557)
The chemistry of ants. I. Terpenoid constituents of some Australian Iridomyrmex species,
Aus J Chem, 1956
Nepeta cataria (#39347)
Magnoliopsida (#3398)
The exact nature of matatabilactone and the terpenes of nepeta cataria,
Tetrahedron Letts, 1965

String Representations

InChiKey (Click to copy)
LYEFRAMOOLOUKA-RBXMUDONSA-N
InChi (Click to copy)
InChI=1S/C10H16O2/c1-6-3-4-8-7(2)10(11)12-5-9(6)8/h6-9H,3-5H2,1-2H3/t6-,7-,8+,9+/m0/s1
SMILES (Click to copy)
[C@@]12([H])[C@@H](C)CC[C@]1([H])[C@H](C)C(=O)OC2

Other Databases

KEGG ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 12
Rings 2
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 171.78
Topological Polar Surface Area 28.37
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 2.13
Molar Refractivity 45.99

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Created at
18th Jul 2023
Updated at
18th Jul 2023