Structure Database (LMSD)

Common Name
Isoxanthohumol(Sophora)
Systematic Name
Synonyms
LM ID
LMPK12140553
Formula
C21H22O5
Exact Mass
Calculate m/z
354.146725
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

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)
YKGCBLWILMDSAV-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H22O5/c1-12(2)4-9-15-16(23)10-19(25-3)20-17(24)11-18(26-21(15)20)13-5-7-14(22)8-6-13/h4-8,10,18,22-23H,9,11H2,1-3H3
SMILES (Click to copy)
C1(O)=C(C/C=C(/C)\C)C2OC(C3C=CC(O)=CC=3)CC(=O)C=2C(OC)=C1

Other Databases

CHEBI ID
171798
METABOLOMICS ID
FL2FBANI0001
PubChem CID
513197
Cayman ID
23233

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 3
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 335.81
Topological Polar Surface Area 78.06
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 4.32
Molar Refractivity 98.22

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Updated at
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