Structure Database (LMSD)

Common Name
7-O-Methyleriodictyol 3'-O-glucoside
Systematic Name
Synonyms
LM ID
LMPK12140575
Formula
C22H24O11
Exact Mass
Calculate m/z
464.131865
Status
Curated
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)
IPTSFJJEEHGVCY-YMTXFHFDSA-N
InChi (Click to copy)
InChI=1S/C22H24O11/c1-30-10-5-12(25)18-13(26)7-14(31-16(18)6-10)9-2-3-11(24)15(4-9)32-22-21(29)20(28)19(27)17(8-23)33-22/h2-6,14,17,19-25,27-29H,7-8H2,1H3/t14-,17+,19+,20-,21+,22+/m0/s1
SMILES (Click to copy)
C1C(OC)=CC2O[C@H](C3C=CC(O)=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)C=3)CC(=O)C=2C=1O

Other Databases

METABOLOMICS ID
FL2FCCGS0001
PubChem CID
42608076

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 2
Rotatable Bonds 5
Van der Waals Molecular Volume 396.13
Topological Polar Surface Area 179.51
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 11
logP 1.71
Molar Refractivity 112.53

Admin

Created at
-
Updated at
25th Sep 2021