Structure Database (LMSD)

Common Name
Brosimacutin I
Systematic Name
Synonyms
LM ID
LMPK12120599
Formula
C20H24O6
Exact Mass
Calculate m/z
360.15729
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Chalcones and dihydrochalcones [PK1212]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
GWBOCBSRSSJWFR-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H24O6/c1-20(2,26)18(24)11-15-17(23)10-6-13(19(15)25)5-9-16(22)12-3-7-14(21)8-4-12/h3-4,6-8,10,18,21,23-26H,5,9,11H2,1-2H3
SMILES (Click to copy)
C1(O)C=CC(C(=O)CCC2C=CC(O)=C(CC(C(C)(O)C)O)C=2O)=CC=1

Other Databases

CHEBI ID
186067
METABOLOMICS ID
FL1DRTNI0001
PubChem CID
10948388

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 2
Aromatic Rings 2
Rotatable Bonds 7
Van der Waals Molecular Volume 342.30
Topological Polar Surface Area 118.22
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 6
logP 2.87
Molar Refractivity 97.56

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Updated at
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