Structure Database (LMSD)

OH O OH OH O OH OH OH
Common Name
Hypericin
Systematic Name
Synonyms
LM ID
LMPK13040001
Formula
C30H16O8
Exact Mass
Calculate m/z
504.08452
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Aromatic polyketides [PK13]
Anthracenes and phenanthrenes [PK1304]

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
Hypericin
KEGG ID
C07606
HMDB ID
HMDB0034271
CHEBI ID
5835
PubChem CID
5281051
Cayman ID
11334

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

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Created at
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Updated at
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