Structure database (LMSD)

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LM IDLMPK13040010
Common Name2-Isoprenylemodin
Systematic Name-
Synonyms-
Exact Mass
338.1154 (neutral)    Calculate m/z:
FormulaC20H18O5
CategoryPolyketides [PK]
Main ClassAromatic polyketides [PK13]
Sub ClassAnthracenes and phenanthrenes [PK1304]
PubChem CID442750
KEGG IDC10360
InChIKeyWQTDARJAYXTHNU-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H18O5/c1-9(2)4-5-11-14(21)8-13-17(19(11)24)20(25)16-12(18(13)23)6-10
(3)7-15(16)22/h4,6-8,21-22,24H,5H2,1-3H3
SMILESC12C=C(C(C/C=C(\C)/C)=C(O)C=1C(=O)C1=C(C=C(C=C1O)C)C2=O)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms25Rings3Aromatic Rings2Rotatable Bonds2
 van der Waals
Molecular Volume
315.87Topological Polar
Surface Area
94.83Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
5
 logP3.40Molar
Refractivity
92.62