Structure database (LMSD)

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LM IDLMPK15050004
Common Name5-methoxy-3-(2R-acetoxy-pentadecyl)-1,4-benzoquinone
Systematic Name5-methoxy-3-(2R-acetoxy-pentadecyl)-1,4-benzoquinone
Synonyms-
Exact Mass
406.2719 (neutral)    Calculate m/z:
FormulaC24H38O5
CategoryPolyketides [PK]
Main ClassPhenolic lipids [PK15]
Sub ClassAlkyl hydroquinones and derivatives [PK1505]
PubChem CID46190943
InChIKeyCVZNKLNAHBTINT-JOCHJYFZSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
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
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SMILES
C1(OC)C(=O)C(C[C@H](OC(C)=O)CCCCCCCCCCCCC)=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 Atoms29Rings1Aromatic Rings0Rotatable Bonds17
 van der Waals
Molecular Volume
442.15Topological Polar
Surface Area
69.67Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
5
 logP5.90Molar
Refractivity
114.95