Structure Database (LMSD)

Common Name
Retusin 8-O-arabinoside
Systematic Name
7,8-Dihydroxy-4'-methoxyisoflavone 8-O-arabinoside
Synonyms
LM ID
LMPK12050133
Formula
C21H20O9
Exact Mass
Calculate m/z
416.110735
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Isoflavonoids [PK1205]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Pterocarpus marsupium (#1071187)
Magnoliopsida (#3398)
Flavonoids from Pterocarpus marsupium,
Planta Med, 1988
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
VBASZMXRNTWFQI-OCQZMCQHSA-N
InChi (Click to copy)
InChI=1S/C21H20O9/c1-27-11-4-2-10(3-5-11)13-8-28-19-12(16(13)24)6-7-14(22)20(19)30-21-18(26)17(25)15(23)9-29-21/h2-8,15,17-18,21-23,25-26H,9H2,1H3/t15-,17-,18+,21+/m1/s1
SMILES (Click to copy)
OC1C=CC2C(=O)C(C3C=CC(OC)=CC=3)=COC=2C=1O[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O

Other Databases

CHEBI ID
184810
METABOLOMICS ID
FLIA3AGS0005
PubChem CID
44257260

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 347.71
Topological Polar Surface Area 140.89
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 9
logP 3.32
Molar Refractivity 107.17

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Created at
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Updated at
5th Jun 2024