Structure database (LMSD)

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LM IDLMPK13080002
Common NameCeratinalone
Systematic Name-
Synonyms-
Exact Mass
386.1002 (neutral)    Calculate m/z:
FormulaC20H18O8
CategoryPolyketides [PK]
Main ClassAromatic polyketides [PK13]
Sub ClassDepsides and depsidones [PK1308]
PubChem CID-
InChIKeyHERMIKWXAPXYFR-LBPRGKRZSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C20H18O8/c1-4-26-12-7-10(21)13-14(12)19-17(8(2)15(13)22)28-20(24)9-5-6-11(25-3)16(23)18(9)27-19/h5-6,12,22-23H,4,7H2,1-3H3/t12-/m0/s1
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SMILES
C1=CC(OC)=C(O)C2OC3=C4[C@@H](OCC)CC(=O)C4=C(O)C(C)=C3OC(=O)C1=2
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StatusActive
ReferencesA new depsidone from the lichen Usnea ceratina Arch
Nat Prod Res 2020
DOI: 10.1080/14786419.2020.1828405
PMID: 33034223
Calculated physicochemical properties (?):
 Heavy Atoms28Rings4Aromatic Rings2Rotatable Bonds3
 van der Waals
Molecular Volume
332.52Topological Polar
Surface Area
115.66Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
8
 logP3.69Molar
Refractivity
96.34