Structure Database (LMSD)

Common Name
Shinflavanone
Systematic Name
(2S)-4'-Hydroxy-3'-prenyl-6'',6''-dimethylpyrano[2'',3'':7,8]flavanone
Synonyms
LM ID
LMPK12140058
Formula
C25H26O4
Exact Mass
Calculate m/z
390.18311
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)
NEIURIYDQMKXIG-QHCPKHFHSA-N
InChi (Click to copy)
InChI=1S/C25H26O4/c1-15(2)5-6-16-13-17(7-9-20(16)26)23-14-21(27)18-8-10-22-19(24(18)28-23)11-12-25(3,4)29-22/h5,7-13,23,26H,6,14H2,1-4H3/t23-/m0/s1
SMILES (Click to copy)
C12OC(C)(C)C=CC=1C1O[C@H](C3C=CC(O)=C(C/C=C(/C)\C)C=3)CC(=O)C=1C=C2

Other Databases

CHEBI ID
175117
METABOLOMICS ID
FL2F1ANP0009
PubChem CID
197678

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 4
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 381.22
Topological Polar Surface Area 59.90
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 6.08
Molar Refractivity 114.25

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Updated at
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