Structure Database (LMSD)

Common Name
Skyrin
Systematic Name
2,2',4,4',5,5'-hexahydroxy-7,7'-dimethyl-[1S,1'-bianthracene]-9,9',10,10'-tetrone
Synonyms
  • Endothianin
  • Rhodophyscin
LM ID
LMPK13040019
Formula
C30H18O10
Exact Mass
Calculate m/z
538.09
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

Classification

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

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Talaromyces islandicus (#28573)
Eurotiomycetes (#147545)
Rubiadin, a new antioxidant from Rubia cordifolia.,
Indian J Biochem Biophys, 1997
Pubmed ID: 9425750

String Representations

InChiKey (Click to copy)
MQSXZQXHIJMNAF-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C30H18O10/c1-9-3-11-19(13(31)5-9)29(39)23-17(35)7-15(33)21(25(23)27(11)37)22-16(34)8-18(36)24-26(22)28(38)12-4-10(2)6-14(32)20(12)30(24)40/h3-8,31-36H,1-2H3
SMILES (Click to copy)
C12C(O)=CC(O)=C(C3=C(C=C(O)C4C(=O)C5=C(C=C(C)C=C5O)C(=O)C=43)O)C=1C(=O)C1=C(C(O)=CC(C)=C1)C2=O

Other Databases

CHEBI ID
144311
PubChem CID
73071

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 6
Aromatic Rings 4
Rotatable Bonds 1
Van der Waals Molecular Volume 455.46
Topological Polar Surface Area 189.66
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 10
logP 3.75
Molar Refractivity 137.95

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Created at
16th Apr 2021
Updated at
16th Apr 2021