Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK13040001
Common NameHypericin (W)
Systematic Name-
Synonyms-
Exact Mass
504.0845 (neutral)    Calculate m/z:
FormulaC30H16O8
CategoryPolyketides [PK]
Main ClassAromatic polyketides [PK13]
Sub ClassAnthracenes and phenanthrenes [PK1304]
PubChem CID5281051
KEGG IDC07606
HMDB IDHMDB0034271
CAYMAN ID11334
InChIKeyBTXNYTINYBABQR-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C30H16O8/c1-7-3-9(31)19-23-15(7)16-8(2)4-10(32)20-24(16)28-26-18(12(34)
6-14(36)22(26)30(20)38)17-11(33)5-13(35)21(29(19)37)25(17)27(23)28/h3-6,31-36H,1
-2H3
SMILESC12C3=C4C(=O)C5C(=CC(C)=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 Atoms38Rings8Aromatic Rings4Rotatable Bonds0
 van der Waals
Molecular Volume
415.80Topological Polar
Surface Area
155.52Hydrogen
Bond Donors
6Hydrogen
Bond Acceptors
8
 logP4.59Molar
Refractivity
135.10