Structure Database (LMSD)

OH OH HO OH O O
Common Name
5-Deoxykievitone hydrate
Systematic Name
7,2',4'-Trihydroxy-8-(3-hydroxy-3-methylbutyl)isoflavanone
Synonyms
LM ID
LMPK12050459
Formula
C20H22O6
Exact Mass
Calculate m/z
358.14164
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
BYQKGWSQMLLYGJ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H22O6/c1-20(2,25)8-7-13-16(22)6-5-14-18(24)15(10-26-19(13)14)12-4-3-11(21)9-17(12)23/h3-6,9,15,21-23,25H,7-8,10H2,1-2H3
SMILES (Click to copy)
C1(O)C=CC2C(=O)C(C3=C(O)C=C(O)C=C3)COC=2C=1CCC(O)(C)C

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

Other Databases

HMDB ID
HMDB0038113
CHEBI ID
175606
METABOLOMICS ID
FLIB1LNI0002
PubChem CID
44257380

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 3
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 329.94
Topological Polar Surface Area 109.29
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 3.44
Molar Refractivity 96.07

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Created at
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Updated at
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