Structure Database (LMSD)

Common Name
Chrysophanol 8-O-beta-D-glucoside
Systematic Name
Synonyms
LM ID
LMPK13040007
Formula
C21H20O9
Exact Mass
Calculate m/z
416.110735
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

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

String Representations

InChiKey (Click to copy)
WMMOMSNMMDMSRB-JNHRPPPUSA-N
InChi (Click to copy)
InChI=1S/C21H20O9/c1-8-5-10-14(11(23)6-8)18(26)15-9(16(10)24)3-2-4-12(15)29-21-20(28)19(27)17(25)13(7-22)30-21/h2-6,13,17,19-23,25,27-28H,7H2,1H3/t13-,17-,19+,20-,21-/m1/s1
SMILES (Click to copy)
C12C(=O)C3=C(C=C(C=C3O)C)C(=O)C=1C=CC=C2O[C@H]1[C@H](O)[C@H]([C@H](O)[C@@H](CO)O1)O

Other Databases

KEGG ID
C10316
CHEBI ID
3688
PubChem CID
442731
Cayman ID
36343

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 358.61
Topological Polar Surface Area 155.82
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 9
logP 1.37
Molar Refractivity 103.60

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Created at
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Updated at
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