Structure Database (LMSD)

Common Name
Cernuoside
Systematic Name
Synonyms
LM ID
LMPK12130032
Formula
C21H20O11
Exact Mass
Calculate m/z
448.100565
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Aurone flavonoids [PK1213]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
ZZERRGHHDDWLEN-CMWLGVBASA-N
InChi (Click to copy)
InChI=1S/C21H20O11/c22-7-15-18(27)19(28)20(29)21(32-15)31-13-6-9(23)5-12-16(13)17(26)14(30-12)4-8-1-2-10(24)11(25)3-8/h1-6,15,18-25,27-29H,7H2/t15-,18-,19+,20-,21-/m1/s1
SMILES (Click to copy)
C12C(=O)C(=CC3C=C(O)C(O)=CC=3)OC=1C=C(O)C=C2O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1

Other Databases

METABOLOMICS ID
FL1AACGS0001
PubChem CID
42607764

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 376.19
Topological Polar Surface Area 190.51
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 11
logP 1.32
Molar Refractivity 108.26

Admin

Created at
-
Updated at
13th Oct 2021