Structure Database (LMSD)

Common Name
Isosakuranetin 7-O-xyloside
Systematic Name
Synonyms
LM ID
LMPK12140335
Formula
C21H22O9
Exact Mass
Calculate m/z
418.126385
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavanones [PK1214]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
CNNUKFIXGVQJSF-DTXWBZGDSA-N
InChi (Click to copy)
InChI=1S/C21H22O9/c1-27-11-4-2-10(3-5-11)16-8-14(23)18-13(22)6-12(7-17(18)30-16)29-21-20(26)19(25)15(24)9-28-21/h2-7,15-16,19-22,24-26H,8-9H2,1H3/t15-,16+,19+,20-,21+/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)CO2)=CC2O[C@H](C3C=CC(OC)=CC=3)CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL2FABGS0003
PubChem CID
42607949

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 361.25
Topological Polar Surface Area 139.05
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 9
logP 2.36
Molar Refractivity 104.34

Admin

Created at
-
Updated at
13th Apr 2022