Structure Database (LMSD)

Common Name
Isoaurmillone
Systematic Name
5,7-Dihydroxy-6-methoxy-4'-prenyloxyisoflavone
Synonyms
LM ID
LMPK12050382
Formula
C21H20O6
Exact Mass
Calculate m/z
368.12599
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)
LWYWLXANIDATEW-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H20O6/c1-12(2)8-9-26-14-6-4-13(5-7-14)15-11-27-17-10-16(22)21(25-3)20(24)18(17)19(15)23/h4-8,10-11,22,24H,9H2,1-3H3
SMILES (Click to copy)
C1(O)C(OC)=C(O)C2C(=O)C(C3=CC=C(OC/C=C(\C)/C)C=C3)=COC=2C=1

Other Databases

CHEBI ID
196980
METABOLOMICS ID
FLIAEANI0001
PubChem CID
44257351

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 3
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 331.06
Topological Polar Surface Area 89.13
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 5.41
Molar Refractivity 103.33

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Updated at
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