Structure Database (LMSD)

Common Name
Brosimacutin E
Systematic Name
Synonyms
LM ID
LMPK12140033
Formula
C20H20O5
Exact Mass
Calculate m/z
340.131075
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
WLOCVXKIOFOGBF-ZENAZSQFSA-N
InChi (Click to copy)
InChI=1S/C20H20O5/c1-20(2,23)18-9-14-16(24-18)8-7-13-15(22)10-17(25-19(13)14)11-3-5-12(21)6-4-11/h3-8,17-18,21,23H,9-10H2,1-2H3/t17-,18?/m0/s1
SMILES (Click to copy)
C1C=C2OC(C(C)(O)C)CC2=C2O[C@H](C3C=CC(O)=CC=3)CC(=O)C=12

Other Databases

METABOLOMICS ID
FL2F1ANF0001
PubChem CID
11002308

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 4
Aromatic Rings 2
Rotatable Bonds 2
Van der Waals Molecular Volume 308.79
Topological Polar Surface Area 80.13
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 3.75
Molar Refractivity 92.31

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Updated at
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