Structure Database (LMSD)

Common Name
5-methoxy-3-(2R-acetoxy-pentadecyl)-1,4-benzoquinone
Systematic Name
5-methoxy-3-(2R-acetoxy-pentadecyl)-1,4-benzoquinone
Synonyms
LM ID
LMPK15050004
Status
Active
Exact Mass
Calculate m/z
406.271925
Formula


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MDLMOL SDF CSV TSV
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Main

Classification

String Representations

InChiKey (Click to copy)
CVZNKLNAHBTINT-JOCHJYFZSA-N
InChi (Click to copy)
InChI=1S/C24H38O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-22(29-19(2)25)17-20-16-21(26)18-23(28-3)24(20)27/h16,18,22H,4-15,17H2,1-3H3/t22-/m1/s1
SMILES (Click to copy)
C1(OC)C(=O)C(C[C@H](OC(C)=O)CCCCCCCCCCCCC)=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 29
Rings 1
Aromatic Rings 0
Rotatable Bonds 17
Van der Waals Molecular Volume 442.15
Topological Polar Surface Area 69.67
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 5
logP 5.90
Molar Refractivity 114.95

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