Structure Database (LMSD)

Common Name
Hypericin
Systematic Name
Synonyms
LM ID
LMPK13040001
Status
Active
Exact Mass
Calculate m/z
504.08452
Formula



Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
BTXNYTINYBABQR-UHFFFAOYSA-N
InChi (Click to copy)
InChI=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
SMILES (Click to copy)
C12C3=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

References

Other Databases

Wikipedia
KEGG ID
HMDB ID
CHEBI ID
PubChem CID
Cayman ID

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 8
Aromatic Rings 4
Rotatable Bonds 0
Van der Waals Molecular Volume 415.80
Topological Polar Surface Area 155.52
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 8
logP 4.59
Molar Refractivity 135.10

Admin

Created at
-
Updated at
-