Structure Database (LMSD)

Common Name
Semilicoisoflavone B
Systematic Name
Synonyms
LM ID
LMPK12050248
Formula
C20H16O6
Exact Mass
Calculate m/z
352.09469
Status
Active
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)
LWZACZCRAUQSLH-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H16O6/c1-20(2)4-3-10-5-11(6-15(23)19(10)26-20)13-9-25-16-8-12(21)7-14(22)17(16)18(13)24/h3-9,21-23H,1-2H3
SMILES (Click to copy)
C1(O)C=C(O)C2C(=O)C(C3=CC(O)=C4OC(C)(C)C=CC4=C3)=COC=2C=1

Other Databases

HMDB ID
HMDB0035184
CHEBI ID
69093
METABOLOMICS ID
FLIAACNP0005
PubChem CID
5481948

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 4
Aromatic Rings 3
Rotatable Bonds 1
Van der Waals Molecular Volume 301.40
Topological Polar Surface Area 102.20
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 4.95
Molar Refractivity 97.28

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Updated at
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