Structure Database (LMSD)

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

Classification

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

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

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

Other Databases

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