LIPID MAPS

Structure Database (LMSD)

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Common Name

Hinokitiol

Systematic Name

2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one

Synonyms

beta-Thujaplicin
4-Isopropyltropolone

LM ID

LMPR0102110002

Formula

C₁₀H₁₂O₂

Exact Mass

Calculate m/z

164.08373

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Thuja plicata (#3316)

Pinopsida (#58019)

Antibiotic substances from the heart wood of Thuja plicata D. Don; the constitution of beta-thujaplicin.,
Acta Chem Scand, 1948

Pubmed ID: 18118412

String Representations

InChiKey (Click to copy)

FUWUEFKEXZQKKA-UHFFFAOYSA-N

InChi (Click to copy)

InChI=1S/C10H12O2/c1-7(2)8-4-3-5-9(11)10(12)6-8/h3-7H,1-2H3,(H,11,12)

SMILES (Click to copy)

C1C(=O)C(O)=CC(C(C)C)=CC=1

Other Databases

KEGG ID

C09904

CHEBI ID

10447

PubChem CID

3611

Calculated Physicochemical Properties

Heavy Atoms 12

Rings 1

Aromatic Rings 1

Rotatable Bonds 1

Van der Waals Molecular Volume 165.32

Topological Polar Surface Area 37.30

Hydrogen Bond Donors 1

Hydrogen Bond Acceptors 2

logP 2.78

Molar Refractivity 48.57

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Created at

16th Aug 2024

Updated at