Structure Database (LMSD)

Systematic Name
7-Hydroxy-5,4'-dimethoxyflavone 8-C-rhamnoside
Synonyms
LM ID
LMPK12110957
Formula
C23H24O9
Exact Mass
Calculate m/z
444.142035
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)
PQCAXFPJKNFIDX-HZKOLMSXSA-N
InChi (Click to copy)
InChI=1S/C23H24O9/c1-10-19(26)20(27)21(28)23(31-10)18-14(25)9-16(30-3)17-13(24)8-15(32-22(17)18)11-4-6-12(29-2)7-5-11/h4-10,19-21,23,25-28H,1-3H3/t10-,19-,20+,21+,23-/m0/s1
SMILES (Click to copy)
C1(O)=C([C@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O2)C2OC(C3C=CC(OC)=CC=3)=CC(=O)C=2C(OC)=C1

Other Databases

METABOLOMICS ID
FL3FBBCS0001
PubChem CID
44258306

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 382.31
Topological Polar Surface Area 140.89
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 9
logP 3.77
Molar Refractivity 116.15

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Created at
-
Updated at
23rd Dec 2021