Structure Database (LMSD)

Common Name
2,3-Dehydrokievitone hydrate
Systematic Name
5,7,2',4'-Tetrahydroxy-8-(3-hydroxy-3-methylbutyl)isoflavone
Synonyms
LM ID
LMPK12050300
Formula
C20H20O7
Exact Mass
Calculate m/z
372.120905
Status
Active
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
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
YPJVZUCLYTYXEP-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H20O7/c1-20(2,26)6-5-12-15(23)8-16(24)17-18(25)13(9-27-19(12)17)11-4-3-10(21)7-14(11)22/h3-4,7-9,21-24,26H,5-6H2,1-2H3
SMILES (Click to copy)
C1(O)C=C(O)C2C(=O)C(C3=C(O)C=C(O)C=C3)=COC=2C=1CCC(O)(C)C

Other Databases

METABOLOMICS ID
FLIAALNI0015
PubChem CID
10904774

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 3
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 325.19
Topological Polar Surface Area 131.36
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 7
logP 4.17
Molar Refractivity 99.82

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Updated at
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