Structure Database (LMSD)

OH HO O O O OH OH O O
Common Name
Eruberin A
Systematic Name
Synonyms
LM ID
LMPK12020167
Formula
C24H28O9
Exact Mass
Calculate m/z
460.173335
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavans, Flavanols and Leucoanthocyanidins [PK1202]

String Representations

InChiKey (Click to copy)
BVWNFYIRLQDZHV-AGPJMPNYSA-N
InChi (Click to copy)
InChI=1S/C24H28O9/c1-10-18(26)11(2)22-17-15(31-23-20(28)19(27)16(9-25)32-24(23)33-22)8-14(30-21(10)17)12-4-6-13(29-3)7-5-12/h4-7,14-16,19-20,23-28H,8-9H2,1-3H3/t14-,15?,16-,19-,20+,23-,24+/m1/s1
SMILES (Click to copy)
C1(O)=C(C)C2O[C@@H](C3C=CC(OC)=CC=3)CC3O[C@@H]4[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]4OC(C=23)=C1C

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/
Glaphyropteridopsis erubescens (#173878)
Polypodiopsida (#241806)
Chemische und Chemotaxonomische Untersuchungen der Pterophyten. XLV. Chemische Untersuchungen der Inhaltsstoffe von Glaphyropteridopsis erubescens (WALL.) COPEL.,
Chem Pharm Bull (Tokyo), 1984

Other Databases

CHEBI ID
140078
METABOLOMICS ID
FL64ABGM0001
PubChem CID
44257136

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 5
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 403.43
Topological Polar Surface Area 135.35
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 9
logP 3.52
Molar Refractivity 117.61

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Created at
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Updated at
18th Oct 2021