Structure Database (LMSD)

HO OH O OH O
Common Name
Emodin
Systematic Name
1,3,8-trihydroxy-6-methylanthracene-9,10-dione
Synonyms
LM ID
LMPK13040008
Formula
C15H10O5
Exact Mass
Calculate m/z
270.052825
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View ion mobility data

Main

Classification

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

String Representations

InChiKey (Click to copy)
RHMXXJGYXNZAPX-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3
SMILES (Click to copy)
C12C(O)=CC(C)=CC=1C(=O)C1=C(C(O)=CC(O)=C1)C2=O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Senna tora (#362788)
Magnoliopsida (#3398)
Anthraquinones from the seeds of Cassia tora with inhibitory activity on protein glycation and aldose reductase.,
Biol Pharm Bull, 2007
Pubmed ID: 17978503

Other Databases

Wikipedia
Emodin
KEGG ID
C10343
HMDB ID
HMDB0035214
CHEBI ID
42223
PubChem CID
3220
Cayman ID
13109
PDB ID
EMO

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 3
Aromatic Rings 2
Rotatable Bonds 0
Van der Waals Molecular Volume 232.01
Topological Polar Surface Area 94.83
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 1.89
Molar Refractivity 69.48

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Created at
-
Updated at
19th Apr 2021