Structure Database (LMSD)

Common Name
7,4'-Di-O-Methylisomollupentin
Systematic Name
Synonyms
LM ID
LMPK12111019
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)
YMFOIRDYBGXPNA-LSPIENPCSA-N
InChi (Click to copy)
InChI=1S/C22H22O9/c1-28-11-5-3-10(4-6-11)14-7-12(23)17-16(31-14)8-15(29-2)18(20(17)26)22-21(27)19(25)13(24)9-30-22/h3-8,13,19,21-22,24-27H,9H2,1-2H3/t13-,19-,21+,22-/m0/s1
SMILES (Click to copy)
C1(OC)=CC2OC(C3C=CC(OC)=CC=3)=CC(=O)C=2C(O)=C1[C@H]1[C@H](O)[C@@H](O)[C@@H](O)CO1

Other Databases

METABOLOMICS ID
FL3FCBCS0001
PubChem CID
44258360

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 140.89
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 9
logP 3.38
Molar Refractivity 111.54

Admin

Created at
-
Updated at
12th Apr 2022