Structure Database (LMSD)

Common Name
Isoswertiajaponin
Systematic Name
Synonyms
LM ID
LMPK12111031
Formula
C22H22O11
Exact Mass
Calculate m/z
462.116215
Status
Curated
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)
BRYZTZMVXZZLPD-PGPONNFDSA-N
InChi (Click to copy)
InChI=1S/C22H22O11/c1-31-14-6-12(27)16-11(26)5-13(8-2-3-9(24)10(25)4-8)32-21(16)17(14)22-20(30)19(29)18(28)15(7-23)33-22/h2-6,15,18-20,22-25,27-30H,7H2,1H3/t15-,18-,19+,20-,22+/m1/s1
SMILES (Click to copy)
C1(OC)=C([C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C2OC(C3C=CC(O)=C(O)C=3)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL3FCCCS0002
PubChem CID
21721993

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 382.59
Topological Polar Surface Area 192.35
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 11
logP 2.43
Molar Refractivity 114.83

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Created at
-
Updated at
9th Jan 2022