Structure Database (LMSD)

Common Name
5-Hydroxypseudobaptigenin 7-O-glucoside
Systematic Name
Synonyms
LM ID
LMPK12050236
Formula
C22H20O11
Exact Mass
Calculate m/z
460.100565
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)
MWQQQDCTBFECSA-RECXWPGBSA-N
InChi (Click to copy)
InChI=1S/C22H20O11/c23-6-16-19(26)20(27)21(28)22(33-16)32-10-4-12(24)17-15(5-10)29-7-11(18(17)25)9-1-2-13-14(3-9)31-8-30-13/h1-5,7,16,19-24,26-28H,6,8H2/t16-,19-,20+,21-,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=C(O)C2C(=O)C(C3C=CC4OCOC=4C=3)=COC=2C=1

Other Databases

METABOLOMICS ID
FLIAACGS0002
PubChem CID
44257299

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 5
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 370.23
Topological Polar Surface Area 174.49
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 11
logP 2.69
Molar Refractivity 113.26

Admin

Created at
-
Updated at
18th Oct 2021