Structure Database (LMSD)

O O OH HO O
Common Name
Kukulkanin A
Systematic Name
Synonyms
LM ID
LMPK12120153
Formula
C17H16O5
Exact Mass
Calculate m/z
300.099775
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)
VSQPLPYTWAWJLY-WEVVVXLNSA-N
InChi (Click to copy)
InChI=1S/C17H16O5/c1-21-12-6-3-11(4-7-12)5-9-14(18)13-8-10-15(19)17(22-2)16(13)20/h3-10,19-20H,1-2H3/b9-5+
SMILES (Click to copy)
C1(O)=CC=C(C(=O)/C=C/C2C=CC(OC)=CC=2)C(O)=C1OC

References

Taxonomy Information

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

Other Databases

CHEBI ID
185639
METABOLOMICS ID
FL1C3ANS0003
PubChem CID
6439186

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 2
Aromatic Rings 2
Rotatable Bonds 5
Van der Waals Molecular Volume 278.97
Topological Polar Surface Area 75.99
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 3.01
Molar Refractivity 82.68

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Updated at
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