Structure Database (LMSD)

Common Name
5-methoxy-3-(2R-acetoxy-tridecyl)-1,4-benzoquinone
Systematic Name
5-methoxy-3-(2R-acetoxy-tridecyl)-1,4-benzoquinone
Synonyms
LM ID
LMPK15050005
Status
Active
Exact Mass
Calculate m/z
378.240625
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
JIUGZSYPFREDLG-HXUWFJFHSA-N
InChi (Click to copy)
InChI=1S/C22H34O5/c1-4-5-6-7-8-9-10-11-12-13-20(27-17(2)23)15-18-14-19(24)16-21(26-3)22(18)25/h14,16,20H,4-13,15H2,1-3H3/t20-/m1/s1
SMILES (Click to copy)
C1(OC)C(=O)C(C[C@H](OC(C)=O)CCCCCCCCCCC)=CC(=O)C=1

References

Reference
Cytotoxic Alkyl Benzoquinones and Alkyl Phenols From Ardisia Virens
Phytochemistry 2009
DOI: 10.1016/j.phytochem.2009.09.006
PMID: 19833361

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Ardisia virens (#1073920)
Magnoliopsida (#3398)
Cytotoxic alkyl benzoquinones and alkyl phenols from Ardisia virens.,
Phytochemistry, 2009
Pubmed ID: 19833361

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 1
Aromatic Rings 0
Rotatable Bonds 15
Van der Waals Molecular Volume 407.55
Topological Polar Surface Area 69.67
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 5
logP 5.12
Molar Refractivity 105.72

Admin

Created at
12th May 2020
Updated at
12th May 2020