Structure Database (LMSD)

O O O HO HO O O
Systematic Name
5,7,4'-Trihydroxy-3'-methoxyflavanone 4'-O-isobutyrate
Synonyms
LM ID
LMPK12140450
Formula
C20H20O7
Exact Mass
Calculate m/z
372.120905
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)
IGCZWOGVHOOOEO-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H20O7/c1-10(2)20(24)27-15-5-4-11(6-17(15)25-3)16-9-14(23)19-13(22)7-12(21)8-18(19)26-16/h4-8,10,16,21-22H,9H2,1-3H3
SMILES (Click to copy)
C1(O)C=C2OC(C3C=CC(OC(C(C)C)=O)=C(OC)C=3)CC(=O)C2=C(O)C=1

References

Taxonomy Information

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

Other Databases

HMDB ID
HMDB0039775
CHEBI ID
175782
METABOLOMICS ID
FL2FADNS0002
PubChem CID
42608010

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 3
Aromatic Rings 2
Rotatable Bonds 5
Van der Waals Molecular Volume 336.09
Topological Polar Surface Area 104.36
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 3.37
Molar Refractivity 95.56

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Created at
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Updated at
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