Structure Database (LMSD)

Common Name
Cytisoside
Systematic Name
Synonyms
  • Trematin
LM ID
LMPK12110433
Formula
C22H22O10
Exact Mass
Calculate m/z
446.1213
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

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)
ADCCDGCXRFALSQ-PGPONNFDSA-N
InChi (Click to copy)
InChI=1S/C22H22O10/c1-30-10-4-2-9(3-5-10)14-7-13(26)16-11(24)6-12(25)17(21(16)31-14)22-20(29)19(28)18(27)15(8-23)32-22/h2-7,15,18-20,22-25,27-29H,8H2,1H3/t15-,18-,19+,20-,22+/m1/s1
SMILES (Click to copy)
C1(C2C=CC(OC)=CC=2)=CC(=O)C2C(O)=CC(O)=C([C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C=2O1

Other Databases

METABOLOMICS ID
FL3FABCS0002
PubChem CID
21161135

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 373.80
Topological Polar Surface Area 172.12
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 10
logP 2.72
Molar Refractivity 113.17

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Created at
-
Updated at
3rd Oct 2021