Structure Database (LMSD)

Systematic Name
5,7-Dihydroxy-8-C-(4-hydroxy-3-methyl-2-butenyl)flavanone
Synonyms
LM ID
LMPK12140168
Formula
C20H20O5
Exact Mass
Calculate m/z
340.131075
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
NJZDBTXUFHSOSG-KPKJPENVSA-N
InChi (Click to copy)
InChI=1S/C20H20O5/c1-12(11-21)7-8-14-15(22)9-16(23)19-17(24)10-18(25-20(14)19)13-5-3-2-4-6-13/h2-7,9,18,21-23H,8,10-11H2,1H3/b12-7+
SMILES (Click to copy)
C1(O)=C(C/C=C(/CO)\C)C2OC(C3C=CC=CC=3)CC(=O)C=2C(O)=C1

Other Databases

CHEBI ID
190778
METABOLOMICS ID
FL2FA9NI0005
PubChem CID
42607869

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 3
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 318.51
Topological Polar Surface Area 89.06
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 3.57
Molar Refractivity 93.57

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Updated at
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