Structure database (LMSD)

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LM IDLMPK13040014
Common NamePseudohypericin
Systematic Name-
Synonyms-
Exact Mass
520.0794 (neutral)    Calculate m/z:
FormulaC30H16O9
CategoryPolyketides [PK]
Main ClassAromatic polyketides [PK13]
Sub ClassAnthracenes and phenanthrenes [PK1304]
PubChem CID5281751
KEGG IDC10392
InChIKeyYXBUQQDFTYOHQI-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C30H16O9/c1-7-2-9(32)19-23-15(7)16-8(6-31)3-10(33)20-24(16)28-26-18(12(
35)5-14(37)22(26)30(20)39)17-11(34)4-13(36)21(29(19)38)25(17)27(23)28/h2-5,31-37
H,6H2,1H3
SMILESC12C3=C4C(=O)C5C(=CC(CO)=C(C6=C(C)C=C(O)C7C(C8C(=CC(O)=C(C3=C(O)C=C4O)C=8C=1C6=7
)O)=O)C2=5)O
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms39Rings8Aromatic Rings4Rotatable Bonds1
 van der Waals
Molecular Volume
424.59Topological Polar
Surface Area
175.75Hydrogen
Bond Donors
7Hydrogen
Bond Acceptors
9
 logP3.78Molar
Refractivity
136.29