Structure Database (LMSD)

HO OH OH O HO O
Common Name
Luteone (isoflavone)
Systematic Name
Synonyms
LM ID
LMPK12050287
Formula
C20H18O6
Exact Mass
Calculate m/z
354.11034
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
MMPVAPMCVABQPS-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H18O6/c1-10(2)3-5-13-16(23)8-17-18(19(13)24)20(25)14(9-26-17)12-6-4-11(21)7-15(12)22/h3-4,6-9,21-24H,5H2,1-2H3
SMILES (Click to copy)
C1(O)=CC2OC=C(C3=CC=C(O)C=C3O)C(=O)C=2C(O)=C1C/C=C(/C)\C

References

Taxonomy Information

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

Other Databases

Wikipedia
Luteone_(isoflavone)
KEGG ID
C10498
HMDB ID
HMDB0036595
CHEBI ID
27917
METABOLOMICS ID
FLIAALNI0002
PubChem CID
5281797

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 3
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 313.76
Topological Polar Surface Area 111.13
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 4.69
Molar Refractivity 97.82

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Updated at
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