Structure Database (LMSD)

Common Name
Brosimacutin A
Systematic Name
Synonyms
LM ID
LMPK12140042
Formula
C20H22O6
Exact Mass
Calculate m/z
358.14164
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)
MCDSHLATEYMKDN-ZENAZSQFSA-N
InChi (Click to copy)
InChI=1S/C20H22O6/c1-20(2,25)18(24)9-14-15(22)8-7-13-16(23)10-17(26-19(13)14)11-3-5-12(21)6-4-11/h3-8,17-18,21-22,24-25H,9-10H2,1-2H3/t17-,18?/m0/s1
SMILES (Click to copy)
C1C=C(O)C(CC(C(C)(O)C)O)=C2O[C@H](C3C=CC(O)=CC=3)CC(=O)C=12

Other Databases

CHEBI ID
185322
METABOLOMICS ID
FL2F1ANI0009
PubChem CID
10970379

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 3
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 329.94
Topological Polar Surface Area 109.29
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 3.05
Molar Refractivity 95.56

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Updated at
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