Structure Database (LMSD)

HO OH O OH O O
Common Name
Kuwanol C
Systematic Name
Synonyms
LM ID
LMPK12140516
Formula
C25H26O6
Exact Mass
Calculate m/z
422.17294
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavanones [PK1214]

String Representations

InChiKey (Click to copy)
FBVQKNJIYRJQBU-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C25H26O6/c1-14(2)5-4-9-25(3)10-8-17-21(31-25)13-22-23(24(17)29)19(28)12-20(30-22)16-7-6-15(26)11-18(16)27/h5-8,10-11,13,20,26-27,29H,4,9,12H2,1-3H3
SMILES (Click to copy)
C12C=CC(CC/C=C(\C)/C)(C)OC1=CC1OC(C3C(O)=CC(O)=CC=3)CC(=O)C=1C=2O

References

Taxonomy Information

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

Other Databases

HMDB ID
HMDB0034098
CHEBI ID
175384
METABOLOMICS ID
FL2FALNP0012
PubChem CID
14539879

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 398.80
Topological Polar Surface Area 100.36
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 5.71
Molar Refractivity 117.44

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Created at
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Updated at
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