Structure Database (LMSD)

Common Name
Sieboldin
Systematic Name
Synonyms
LM ID
LMPK12120530
Formula
C21H24O11
Exact Mass
Calculate m/z
452.131865
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Chalcones and dihydrochalcones [PK1212]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
XJHMLSKQZFKMLL-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H24O11/c22-8-16-18(28)19(29)20(30)21(32-16)31-10-6-14(26)17(15(27)7-10)12(24)4-2-9-1-3-11(23)13(25)5-9/h1,3,5-7,16,18-23,25-30H,2,4,8H2
SMILES (Click to copy)
C1(OC2OC(CO)C(O)C(O)C2O)C=C(O)C(C(=O)CCC2C=CC(O)=C(O)C=2)=C(O)C=1

Other Databases

METABOLOMICS ID
FL1DACGS0001
PubChem CID
42607701

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 3
Aromatic Rings 2
Rotatable Bonds 7
Van der Waals Molecular Volume 391.19
Topological Polar Surface Area 199.44
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 11
logP 1.22
Molar Refractivity 109.64

Admin

Created at
-
Updated at
-