Structure Database (LMSD)

Common Name
Physcion 8-glucoside
Systematic Name
Synonyms
LM ID
LMPK13040013
Status
Active
Exact Mass
Calculate m/z
446.1213
Formula
C22H22O10
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

String Representations

InChiKey (Click to copy)
POMKXWCJRHNLRP-DQMLXFRHSA-N
InChi (Click to copy)
InChI=1S/C22H22O10/c1-8-3-10-15(12(24)4-8)19(27)16-11(17(10)25)5-9(30-2)6-13(16)31-22-21(29)20(28)18(26)14(7-23)32-22/h3-6,14,18,20-24,26,28-29H,7H2,1-2H3/t14-,18-,20+,21-,22-/m1/s1
SMILES (Click to copy)
C12C(=O)C3=C(C=C(C=C3O)C)C(=O)C=1C=C(C=C2O[C@H]1[C@H](O)[C@H]([C@H](O)[C@@H](CO)O1)O)OC

References

Other Databases

KEGG ID
C10384
HMDB ID
HMDB0035931
PubChem CID
168938

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 384.70
Topological Polar Surface Area 165.05
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 10
logP 1.38
Molar Refractivity 110.15

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Created at
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Updated at
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