Structure Database (LMSD)

Common Name
Torosaflavone A
Systematic Name
6-(2,6-Dideoxy-β-D-lyxo-hexopyranosyl)-5,7-dihydroxy-2- (4-hydroxyphenyl)-4H-1-benzopyran-4-one
Synonyms
LM ID
LMPK12110202
Formula
C21H20O8
Exact Mass
Calculate m/z
400.11582
Status
Active
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)
NORMTIXLPBZOKX-WGDDEHRHSA-N
InChi (Click to copy)
InChI=1S/C21H20O8/c1-9-20(26)14(25)8-16(28-9)18-13(24)7-17-19(21(18)27)12(23)6-15(29-17)10-2-4-11(22)5-3-10/h2-7,9,14,16,20,22,24-27H,8H2,1H3/t9-,14-,16-,20+/m1/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=CC(O)=CC=3)=CC(=O)C=2C(O)=C1[C@H]1C[C@@H](O)[C@@H](O)[C@@H](C)O1

Other Databases

METABOLOMICS ID
FL3FAACS0009
PubChem CID
14445195

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 4
Aromatic Rings 3
Rotatable Bonds 2
Van der Waals Molecular Volume 338.92
Topological Polar Surface Area 142.66
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 8
logP 3.91
Molar Refractivity 104.48

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Created at
-
Updated at
12th Apr 2022