Structure Database (LMSD)

O O O O
Common Name
Emoroidenone
Systematic Name
5-Methoxy-5''-[2'',3'':7,8]-isopropenyldihydrofuranoflavanone
Synonyms
LM ID
LMPK12140163
Formula
C21H20O4
Exact Mass
Calculate m/z
336.13616
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavanones [PK1214]

String Representations

InChiKey (Click to copy)
ILWIXDUFMCFWAS-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H20O4/c1-12(2)16-9-14-18(24-16)11-19(23-3)20-15(22)10-17(25-21(14)20)13-7-5-4-6-8-13/h4-8,11,16-17H,1,9-10H2,2-3H3
SMILES (Click to copy)
C12OC(C(C)=C)CC1=C1OC(C3C=CC=CC=3)CC(=O)C1=C(OC)C=2

References

Taxonomy Information

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

Other Databases

CHEBI ID
180257
METABOLOMICS ID
FL2FA9NF0001
PubChem CID
42607866

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 4
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 314.66
Topological Polar Surface Area 48.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 4
logP 4.57
Molar Refractivity 95.20

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Updated at
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