Structure Database (LMSD)

Common Name
Brosimacutin C
Systematic Name
Synonyms
LM ID
LMPK12140044
Formula
C20H22O5
Exact Mass
Calculate m/z
342.146725
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)
RFBOXBGSYTWSBN-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H22O5/c1-20(2,24)10-9-15-16(22)8-7-14-17(23)11-18(25-19(14)15)12-3-5-13(21)6-4-12/h3-8,18,21-22,24H,9-11H2,1-2H3
SMILES (Click to copy)
C1C=C(O)C(CCC(C)(O)C)=C2OC(C3C=CC(O)=CC=3)CC(=O)C=12

Other Databases

CHEBI ID
179063
METABOLOMICS ID
FL2F1ANI0011
PubChem CID
10936790

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 3
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 321.15
Topological Polar Surface Area 89.06
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 3.79
Molar Refractivity 93.66

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Updated at
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