Structure Database (LMSD)

Common Name
Kwakhurin hydrate
Systematic Name
7,4',6'-Trihydroxy-3'-methoxy-2'-(3-hydroxy-3-methylbutyl)isoflavone
Synonyms
LM ID
LMPK12050070
Formula
C21H22O7
Exact Mass
Calculate m/z
386.136555
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)
DZZKNTCXUSMJIR-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H22O7/c1-21(2,26)7-6-13-18(15(23)9-16(24)20(13)27-3)14-10-28-17-8-11(22)4-5-12(17)19(14)25/h4-5,8-10,22-24,26H,6-7H2,1-3H3
SMILES (Click to copy)
C1(O)C=CC2C(=O)C(C3=C(CCC(O)(C)C)C(OC)=C(O)C=C3O)=COC=2C=1

Other Databases

METABOLOMICS ID
FLIA1LNI0003
PubChem CID
14504257

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 3
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 342.49
Topological Polar Surface Area 120.36
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 4.48
Molar Refractivity 104.71

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Updated at
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