Structure Database (LMSD)

Common Name
Baohuosu
Systematic Name
Synonyms
LM ID
LMPK12110871
Formula
C22H22O7
Exact Mass
Calculate m/z
398.136555
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
FGQYLXHJJYBZGT-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C22H22O7/c1-11(2)5-6-13-14(23)9-15(24)20-16(25)10-17(29-22(13)20)12-7-18(27-3)21(26)19(8-12)28-4/h5,7-10,23-24,26H,6H2,1-4H3
SMILES (Click to copy)
C1(O)=C(C/C=C(/C)\C)C2OC(C3C=C(OC)C(O)=C(OC)C=3)=CC(=O)C=2C(O)=C1

Other Databases

CHEBI ID
178244
METABOLOMICS ID
FL3FAINI0001
PubChem CID
5321664

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 3
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 357.15
Topological Polar Surface Area 109.36
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 5.00
Molar Refractivity 109.26

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Updated at
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