Structure Database (LMSD)

Common Name
Ombuin 3-arabinofuranoside
Systematic Name
Synonyms
  • Quercetin 7,4'-dimethyl ether 3-arabinofuranoside
LM ID
LMPK12112649
Formula
C22H22O11
Exact Mass
Calculate m/z
462.116215
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

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

Biological Context

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
ZMSQUSQKAOVFQD-KLQZVLMRSA-N
InChi (Click to copy)
InChI=1S/C22H22O11/c1-29-10-6-12(25)16-14(7-10)31-20(9-3-4-13(30-2)11(24)5-9)21(18(16)27)33-22-19(28)17(26)15(8-23)32-22/h3-7,15,17,19,22-26,28H,8H2,1-2H3/t15-,17-,19+,22-/m0/s1
SMILES (Click to copy)
C1C=C(OC)C(O)=CC=1C1=C(O[C@H]2[C@H](O)[C@@H](O)[C@H](CO)O2)C(=O)C2C(O)=CC(OC)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FCEGS0001
PubChem CID
44259625

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 382.59
Topological Polar Surface Area 170.35
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 11
logP 3.04
Molar Refractivity 115.39

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Created at
-
Updated at
12th Apr 2022