Structure Database (LMSD)

Common Name
Sophoraisoflavanone A
Systematic Name
Synonyms
LM ID
LMPK12050480
Formula
C21H22O6
Exact Mass
Calculate m/z
370.14164
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Isoflavonoids [PK1205]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
AALISTBXLBQUEH-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H22O6/c1-11(2)4-5-14-16(23)7-6-13(21(14)26-3)15-10-27-18-9-12(22)8-17(24)19(18)20(15)25/h4,6-9,15,22-24H,5,10H2,1-3H3
SMILES (Click to copy)
C1(O)C=C2OCC(C3C(OC)=C(C/C=C(/C)\C)C(O)=CC=3)C(=O)C2=C(O)C=1

Other Databases

KEGG ID
C10530
CHEBI ID
27494
METABOLOMICS ID
FLIBALNI0002
PubChem CID
442822

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 3
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 344.60
Topological Polar Surface Area 98.29
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 3.96
Molar Refractivity 100.62

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Updated at
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