Structure Database (LMSD)

Common Name
Isomolludistin
Systematic Name
Synonyms
LM ID
LMPK12110970
Formula
C21H20O9
Exact Mass
Calculate m/z
416.110735
Status
Active
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)
XHERRXPIJZVTTE-HDVOXMMCSA-N
InChi (Click to copy)
InChI=1S/C21H20O9/c1-28-14-7-15-16(11(23)6-13(30-15)9-2-4-10(22)5-3-9)19(26)17(14)21-20(27)18(25)12(24)8-29-21/h2-7,12,18,20-22,24-27H,8H2,1H3/t12-,18-,20+,21-/m0/s1
SMILES (Click to copy)
C1(OC)=CC2OC(C3C=CC(O)=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
FL3FCACS0001
PubChem CID
44258314

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 347.71
Topological Polar Surface Area 151.89
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 9
logP 3.08
Molar Refractivity 106.65

Admin

Created at
-
Updated at
27th Sep 2021