Structure Database (LMSD)

HO OH OH O O O
Common Name
Kushenol D
Systematic Name
Synonyms
LM ID
LMPK12120281
Formula
C27H32O6
Exact Mass
Calculate m/z
452.21989
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Chalcones and dihydrochalcones [PK1212]

String Representations

InChiKey (Click to copy)
LZSUTCMOKIJOBI-ZRDIBKRKSA-N
InChi (Click to copy)
InChI=1S/C27H32O6/c1-16(2)7-8-19(17(3)4)13-21-23(30)15-25(33-6)26(27(21)31)22(29)12-10-18-9-11-20(28)14-24(18)32-5/h7,9-12,14-15,19,28,30-31H,3,8,13H2,1-2,4-6H3/b12-10+
SMILES (Click to copy)
C1=CC(O)=CC(OC)=C1/C=C/C(=O)C1C(O)=C(CC(C(C)=C)C/C=C(\C)/C)C(O)=CC=1OC

References

Taxonomy Information

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

Other Databases

CHEBI ID
187741
METABOLOMICS ID
FL1CALNI0001
PubChem CID
5318893

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 2
Aromatic Rings 2
Rotatable Bonds 10
Van der Waals Molecular Volume 455.48
Topological Polar Surface Area 96.22
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 5.81
Molar Refractivity 130.40

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Updated at
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