Structure Database (LMSD)

Common Name
Retusin 7-O-glucoside
Systematic Name
Synonyms
LM ID
LMPK12050132
Formula
C22H22O10
Exact Mass
Calculate m/z
446.1213
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Isoflavonoids [PK1205]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
CJPPXZWWEOEKFP-IWLDQSELSA-N
InChi (Click to copy)
InChI=1S/C22H22O10/c1-29-11-4-2-10(3-5-11)13-9-30-21-12(16(13)24)6-7-14(18(21)26)31-22-20(28)19(27)17(25)15(8-23)32-22/h2-7,9,15,17,19-20,22-23,25-28H,8H2,1H3/t15-,17-,19+,20-,22-/m1/s1
SMILES (Click to copy)
O([C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)C1C=CC2C(=O)C(C3C=CC(OC)=CC=3)=COC=2C=1O

Other Databases

METABOLOMICS ID
FLIA3AGS0004
PubChem CID
44257259

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 373.80
Topological Polar Surface Area 161.12
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 10
logP 2.97
Molar Refractivity 113.69

Admin

Created at
-
Updated at
18th Oct 2021