Structure Database (LMSD)

Common Name
Puerarin 4'-methyl ether
Systematic Name
Synonyms
LM ID
LMPK12050010
Formula
C22H22O9
Exact Mass
Calculate m/z
430.126385
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)
UWRLUNPRLSNXRR-PGPONNFDSA-N
InChi (Click to copy)
InChI=1S/C22H22O9/c1-29-11-4-2-10(3-5-11)13-9-30-21-12(17(13)25)6-7-14(24)16(21)22-20(28)19(27)18(26)15(8-23)31-22/h2-7,9,15,18-20,22-24,26-28H,8H2,1H3/t15-,18-,19+,20-,22+/m1/s1
SMILES (Click to copy)
C1(O)=C([C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C2OC=C(C3C=CC(OC)=CC=3)C(=O)C=2C=C1

Other Databases

METABOLOMICS ID
FLIA1ACS0006
PubChem CID
5319486

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 365.01
Topological Polar Surface Area 151.89
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 9
logP 3.02
Molar Refractivity 111.50

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Created at
-
Updated at
18th Oct 2021