Structure database (LMSD)

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LM IDLMPK15050005
Common Name5-methoxy-3-(2R-acetoxy-tridecyl)-1,4-benzoquinone
Systematic Name5-methoxy-3-(2R-acetoxy-tridecyl)-1,4-benzoquinone
Synonyms-
Exact Mass
378.2406 (neutral)    Calculate m/z:
FormulaC22H34O5
CategoryPolyketides [PK]
Main ClassPhenolic lipids [PK15]
Sub ClassAlkyl hydroquinones and derivatives [PK1505]
PubChem CID46191017
InChIKeyJIUGZSYPFREDLG-HXUWFJFHSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
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
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SMILES
C1(OC)C(=O)C(C[C@H](OC(C)=O)CCCCCCCCCCC)=CC(=O)C=1
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StatusActive
ReferencesCytotoxic Alkyl Benzoquinones and Alkyl Phenols From Ardisia Virens
Phytochemistry 2009
DOI: 10.1016/j.phytochem.2009.09.006
PMID: 19833361
Calculated physicochemical properties (?):
 Heavy Atoms27Rings1Aromatic Rings0Rotatable Bonds15
 van der Waals
Molecular Volume
407.55Topological Polar
Surface Area
69.67Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
5
 logP5.12Molar
Refractivity
105.72