Structure Database (LMSD)

Common Name
Kaplanin
Systematic Name
Synonyms
LM ID
LMPK12110143
Formula
C22H22O9
Exact Mass
Calculate m/z
430.126385
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
IOLBEAHZOMGAMR-PGPONNFDSA-N
InChi (Click to copy)
InChI=1S/C22H22O9/c1-29-14-8-12(25)16-11(24)7-13(10-5-3-2-4-6-10)30-21(16)17(14)22-20(28)19(27)18(26)15(9-23)31-22/h2-8,15,18-20,22-23,25-28H,9H2,1H3/t15-,18-,19+,20-,22+/m1/s1
SMILES (Click to copy)
C1C=CC=CC=1C1=CC(=O)C2C(O)=CC(OC)=C([C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C=2O1

Other Databases

METABOLOMICS ID
FL3FA9CS0006
PubChem CID
637836

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

Admin

Created at
-
Updated at
5th Nov 2021