Structure Database (LMSD)

Systematic Name
(2S)-5,7,4'-Trihydroxy-3'-methoxy-6-(1,1-dimethylallyl)flavanone
Synonyms
LM ID
LMPK12140444
Formula
C21H22O6
Exact Mass
Calculate m/z
370.14164
Status
Active
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)
JSSMZDOORNIHOT-HNNXBMFYSA-N
InChi (Click to copy)
InChI=1S/C21H22O6/c1-5-21(2,3)19-14(24)10-17-18(20(19)25)13(23)9-15(27-17)11-6-7-12(22)16(8-11)26-4/h5-8,10,15,22,24-25H,1,9H2,2-4H3/t15-/m0/s1
SMILES (Click to copy)
C1(O)C=C2O[C@H](C3C=CC(O)=C(OC)C=3)CC(=O)C2=C(O)C=1C(C)(C)C=C

Other Databases

METABOLOMICS ID
FL2FADNI0006
PubChem CID
10761665

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 3
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 344.60
Topological Polar Surface Area 98.29
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 3.98
Molar Refractivity 99.97

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Updated at
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