Structure Database (LMSD)

Common Name
Pseudobaptigenin 7-O-glucoside
Systematic Name
Rothindin
Synonyms
LM ID
LMPK12050043
Formula
C22H20O10
Exact Mass
Calculate m/z
444.10565
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)
GWACEFYEIOPAJV-MIUGBVLSSA-N
InChi (Click to copy)
InChI=1S/C22H20O10/c23-7-17-19(25)20(26)21(27)22(32-17)31-11-2-3-12-15(6-11)28-8-13(18(12)24)10-1-4-14-16(5-10)30-9-29-14/h1-6,8,17,19-23,25-27H,7,9H2/t17-,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=CC2C(=O)C(C3C=CC4OCOC=4C=3)=COC=2C=1

Other Databases

CHEBI ID
169282
METABOLOMICS ID
FLIA1CGS0001
PubChem CID
3085261

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 5
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 361.44
Topological Polar Surface Area 154.26
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 10
logP 2.98
Molar Refractivity 111.60

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Created at
-
Updated at
25th Sep 2021