Structure Database (LMSD)

Common Name
Molludistin
Systematic Name
Synonyms
LM ID
LMPK12110971
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)
SENMWXPDXHHPBM-KZCJGOGDSA-N
InChi (Click to copy)
InChI=1S/C21H20O9/c1-28-15-7-12(24)16-11(23)6-14(9-2-4-10(22)5-3-9)30-20(16)17(15)21-19(27)18(26)13(25)8-29-21/h2-7,13,18-19,21-22,24-27H,8H2,1H3/t13-,18-,19+,21-/m0/s1
SMILES (Click to copy)
C1(OC)=C([C@H]2[C@H](O)[C@@H](O)[C@@H](O)CO2)C2OC(C3C=CC(O)=CC=3)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL3FCACS0002
PubChem CID
44258315

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