Structure Database (LMSD)

Common Name
(+)-Echinoisoflavanone
Systematic Name
Synonyms
LM ID
LMPK12050508
Formula
C22H24O7
Exact Mass
Calculate m/z
400.152205
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)
BNNYBQXTFXFCME-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C22H24O7/c1-12(2)5-6-14-17(27-3)8-7-15(20(14)28-4)22(26)11-29-18-10-13(23)9-16(24)19(18)21(22)25/h5,7-10,23-24,26H,6,11H2,1-4H3
SMILES (Click to copy)
C1(O)C=C(O)C2C(=O)C(O)(C3=C(OC)C(C/C=C(/C)\C)=C(OC)C=C3)COC=2C=1

Other Databases

METABOLOMICS ID
FLIBHXNI0002
PubChem CID
14482999

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 3
Aromatic Rings 2
Rotatable Bonds 5
Van der Waals Molecular Volume 370.69
Topological Polar Surface Area 107.52
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 3.37
Molar Refractivity 106.66

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Updated at
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