Structure Database (LMSD)

Systematic Name
3,7-Dihydroxy-8-methylflavone 7-rhamnoside
Synonyms
LM ID
LMPK12111598
Formula
C22H22O9
Exact Mass
Calculate m/z
430.126385
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)
YCDBRPYDIWNQMF-PMPNQGHTSA-N
InChi (Click to copy)
InChI=1S/C22H22O9/c1-10-14(23)16(25)18(27)22(29-10)30-13-9-8-12-15(24)17(26)19(11-6-4-3-5-7-11)31-20(12)21(13)28-2/h3-10,14,16,18,22-23,25-27H,1-2H3/t10-,14-,16+,18+,22-/m0/s1
SMILES (Click to copy)
C1C=CC=CC=1C1=C(O)C(=O)C2C=CC(O[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)=C(OC)C=2O1

Other Databases

METABOLOMICS ID
FL5F39GS0001
PubChem CID
68915251

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 365.01
Topological Polar Surface Area 140.89
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 9
logP 3.71
Molar Refractivity 111.79

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Created at
-
Updated at
23rd Dec 2021