Structure Database (LMSD)

Common Name
Sayanedine
Systematic Name
Synonyms
LM ID
LMPK12050054
Formula
C17H14O5
Exact Mass
Calculate m/z
298.084125
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Isoflavonoids [PK1205]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
JSDXTLJPMLRQOB-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H14O5/c1-20-11-4-5-12-15(8-11)22-9-13(17(12)19)10-3-6-14(18)16(7-10)21-2/h3-9,18H,1-2H3
SMILES (Click to copy)
C1(OC)=CC2OC=C(C3=CC(OC)=C(O)C=C3)C(=O)C=2C=C1

Other Databases

KEGG ID
C10527
HMDB ID
HMDB0030718
CHEBI ID
9045
METABOLOMICS ID
FLIA1CNS0002
PubChem CID
442820

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 3
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 255.71
Topological Polar Surface Area 68.90
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 4.08
Molar Refractivity 82.80

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Updated at
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