Structure Database (LMSD)

Common Name
omega-Hydroxyemodin
Systematic Name
1,3,8-trihydroxy-6-(hydroxymethyl)-9,10-anthracenedione
Synonyms
  • Citreorosein
LM ID
LMPK13040023
Status
Active
Exact Mass
Calculate m/z
286.04774
Formula
C15H10O6
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
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Main

Classification

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

String Representations

InChiKey (Click to copy)
YQHZABGPIPECSQ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C15H10O6/c16-5-6-1-8-12(10(18)2-6)15(21)13-9(14(8)20)3-7(17)4-11(13)19/h1-4,16-19H,5H2
SMILES (Click to copy)
C12C(O)=CC(CO)=CC=1C(=O)C1=C(C(O)=CC(O)=C1)C2=O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Triangularia longicaudata (#2587414)
Sordariomycetes (#147550)
Six immunosuppressive features from an ascomycete, Zopfiella longicaudata, found in a screening study monitored by immunomodulatory activity.,
Chem Pharm Bull (Tokyo), 2004
Pubmed ID: 15305003

Other Databases

KEGG ID
C17810
CHEBI ID
81348
PubChem CID
361512

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 3
Aromatic Rings 2
Rotatable Bonds 1
Van der Waals Molecular Volume 240.80
Topological Polar Surface Area 115.06
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 1.07
Molar Refractivity 70.67

Admin

Created at
19th Apr 2021
Updated at
19th Apr 2021