Structure database (LMSD)

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LM IDLMPK15050001
Common NameSorgoleone
Systematic Name2-hydroxy-5-methoxy-3-(8Z,11Z,14Z-pentadecatrien-1-yl)-1,4-benzoquinone
Synonyms-
Exact Mass
358.2144 (neutral)    Calculate m/z:
FormulaC22H30O4
CategoryPolyketides [PK]
Main ClassPhenolic lipids [PK15]
Sub ClassAlkyl hydroquinones and derivatives [PK1505]
PubChem CID6475682
CHEBI ID61117
InChIKeyFGWRUVXUQWGLOX-AFJQJTPPSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C22H30O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(24)19(23)17-20(26-2)22(18)25/h3,5-6,8-9,17,24H,1,4,7,10-16H2,2H3/b6-5-,9-8-
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SMILES
C1(=O)C=C(OC)C(=O)C(CCCCCCC/C=C\C/C=C\CC=C)=C1O
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms26Rings1Aromatic Rings0Rotatable Bonds13
 van der Waals
Molecular Volume
393.48Topological Polar
Surface Area
63.60Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
4
 logP5.29Molar
Refractivity
104.79