Structure Database (LMSD)

OH OH OH HO OH O O
Common Name
Kuraridinol
Systematic Name
Synonyms
LM ID
LMPK12120283
Formula
C26H32O7
Exact Mass
Calculate m/z
456.214805
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)
YXLKVASXUULQJH-VQHVLOKHSA-N
InChi (Click to copy)
InChI=1S/C26H32O7/c1-15(2)17(10-11-26(3,4)32)12-19-22(30)14-23(33-5)24(25(19)31)20(28)9-7-16-6-8-18(27)13-21(16)29/h6-9,13-14,17,27,29-32H,1,10-12H2,2-5H3/b9-7+
SMILES (Click to copy)
C1=CC(O)=CC(O)=C1/C=C/C(=O)C1C(O)=C(CC(C(=C)C)CCC(O)(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

KEGG ID
C17445
CHEBI ID
81094
METABOLOMICS ID
FL1CALNI0003
PubChem CID
5318880

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 2
Aromatic Rings 2
Rotatable Bonds 10
Van der Waals Molecular Volume 449.61
Topological Polar Surface Area 127.45
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 7
logP 4.99
Molar Refractivity 127.51

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Created at
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Updated at
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