Structure Database (LMSD)

HO O OH O
Common Name
Flemistrictin B
Systematic Name
Synonyms
LM ID
LMPK12120006
Formula
C20H20O4
Exact Mass
Calculate m/z
324.13616
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)
VQIOSZCXCDBKPH-CSKARUKUSA-N
InChi (Click to copy)
InChI=1S/C20H20O4/c1-20(2,23)18-12-15-17(24-18)11-9-14(19(15)22)16(21)10-8-13-6-4-3-5-7-13/h3-11,18,22-23H,12H2,1-2H3/b10-8+
SMILES (Click to copy)
C12OC(C(O)(C)C)CC1=C(O)C(C(=O)/C=C/C1C=CC=CC=1)=CC=2

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL1C19NF0005
PubChem CID
42607516

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 3
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 309.72
Topological Polar Surface Area 68.83
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 3.94
Molar Refractivity 93.36

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Updated at
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