Structure Database (LMSD)

Common Name
Torosaflavone C
Systematic Name
Synonyms
LM ID
LMPK12110822
Formula
C22H16O8
Exact Mass
Calculate m/z
408.08452
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)
JQIASYPXXAIEFJ-KSFYIVLOSA-N
InChi (Click to copy)
InChI=1S/C22H16O8/c1-8-16-18-15(30-22(16)21(27)19(8)25)7-14-17(20(18)26)11(24)6-13(29-14)9-3-4-12(28-2)10(23)5-9/h3-7,16,22-23,25-26H,1-2H3/t16-,22+/m0/s1
SMILES (Click to copy)
C12C(=O)C=C(C3C=CC(OC)=C(O)C=3)OC=1C=C1O[C@@]3([H])C(=O)C(O)=C(C)[C@@]3([H])C1=C2O

Other Databases

METABOLOMICS ID
FL3FAENF0001
PubChem CID
44258233

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 5
Aromatic Rings 3
Rotatable Bonds 2
Van der Waals Molecular Volume 338.58
Topological Polar Surface Area 128.50
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 8
logP 4.33
Molar Refractivity 105.91

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Updated at
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