Structure Database (LMSD)

HO O HO OH O OH HO OH OH
Common Name
Pseudohypericin
Systematic Name
Synonyms
LM ID
LMPK13040014
Formula
C30H16O9
Exact Mass
Calculate m/z
520.079435
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)
YXBUQQDFTYOHQI-UHFFFAOYSA-N
InChi (Click to copy)
InChI=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/h2-5,31-37H,6H2,1H3
SMILES (Click to copy)
C12C3=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

References

Other Databases

KEGG ID
C10392
CHEBI ID
8605
PubChem CID
5281751

Calculated Physicochemical Properties

Heavy Atoms 39
Rings 8
Aromatic Rings 4
Rotatable Bonds 1
Van der Waals Molecular Volume 424.59
Topological Polar Surface Area 175.75
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 9
logP 3.78
Molar Refractivity 136.29

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Created at
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Updated at
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