Structure database (LMSD)

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LM IDLMPK13040004
Common Name7-Chloroemodin
Systematic Name-
Synonyms-
Exact Mass
304.0139 (neutral)    Calculate m/z:
FormulaC15H9ClO5
CategoryPolyketides [PK]
Main ClassAromatic polyketides [PK13]
Sub ClassAnthracenes and phenanthrenes [PK1304]
PubChem CID442729
KEGG IDC10311
InChIKeyAVSZOSVPTLSHOV-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C15H9ClO5/c1-5-2-6-10(8(17)3-5)14(20)11-7(13(6)19)4-9(18)12(16)15(11)21
/h2-4,17-18,21H,1H3
SMILESC12C=C(C(Cl)=C(O)C=1C(=O)C1=C(C=C(C=C1O)C)C2=O)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms21Rings3Aromatic Rings2Rotatable Bonds0
 van der Waals
Molecular Volume
247.22Topological Polar
Surface Area
94.83Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
5
 logP2.54Molar
Refractivity
74.49