Structure Database (LMSD)

HO OH OH O O OH
Common Name
Brosimacutin G
Systematic Name
Synonyms
LM ID
LMPK12120035
Formula
C20H20O6
Exact Mass
Calculate m/z
356.12599
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)
KJPLNWFZFTXFPY-FQMXMGHCSA-N
InChi (Click to copy)
InChI=1S/C20H20O6/c1-20(2,25)19-18(24)16-15(26-19)10-8-13(17(16)23)14(22)9-5-11-3-6-12(21)7-4-11/h3-10,18-19,21,23-25H,1-2H3/b9-5+/t18-,19-/m0/s1
SMILES (Click to copy)
C1(O)C=CC(/C=C/C(C2C=CC3O[C@H](C(O)(C)C)[C@@H](O)C=3C=2O)=O)=CC=1

References

Taxonomy Information

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

Other Databases

CHEBI ID
186168
METABOLOMICS ID
FL1C1ANF0003
PubChem CID
11325738

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 3
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 327.30
Topological Polar Surface Area 109.29
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 3.13
Molar Refractivity 96.28

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Created at
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Updated at
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