Structure Database (LMSD)

Common Name
Emodin 8-glucoside
Systematic Name
Synonyms
LM ID
LMPK13040009
Formula
C21H20O10
Exact Mass
Calculate m/z
432.10565
Status
Active
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)
HSWIRQIYASIOBE-JNHRPPPUSA-N
InChi (Click to copy)
InChI=1S/C21H20O10/c1-7-2-9-14(11(24)3-7)18(27)15-10(16(9)25)4-8(23)5-12(15)30-21-20(29)19(28)17(26)13(6-22)31-21/h2-5,13,17,19-24,26,28-29H,6H2,1H3/t13-,17-,19+,20-,21-/m1/s1
SMILES (Click to copy)
C12C(=O)C3=C(C=C(C=C3O)C)C(=O)C=1C=C(C=C2O[C@H]1[C@H](O)[C@H]([C@H](O)[C@@H](CO)O1)O)O

Other Databases

KEGG ID
C10345
CHEBI ID
4783
PubChem CID
99649
Cayman ID
34474

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 367.40
Topological Polar Surface Area 176.05
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 10
logP 1.08
Molar Refractivity 105.26

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Created at
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Updated at
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