Structure Database (LMSD)

Common Name
Cajaflavanone
Systematic Name
Synonyms
LM ID
LMPK12140306
Formula
C25H26O5
Exact Mass
Calculate m/z
406.178025
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)
TXWYWZHIUMRYOS-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C25H26O5/c1-14(2)5-10-17-22(28)21-19(27)13-20(15-6-8-16(26)9-7-15)29-24(21)18-11-12-25(3,4)30-23(17)18/h5-9,11-12,20,26,28H,10,13H2,1-4H3
SMILES (Click to copy)
C12OC(C)(C)C=CC=1C1OC(C3C=CC(O)=CC=3)CC(=O)C=1C(O)=C2C/C=C(/C)\C

Other Databases

HMDB ID
HMDB0037444
CHEBI ID
175259
METABOLOMICS ID
FL2FAANP0001
PubChem CID
42607935

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 390.01
Topological Polar Surface Area 80.13
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 5.78
Molar Refractivity 115.92

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Updated at
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