Structure Database (LMSD)

Common Name
Annulatin 3'-glucoside
Systematic Name
Synonyms
LM ID
LMPK12112775
Formula
C22H22O13
Exact Mass
Calculate m/z
494.106045
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)
BWVLOICUZVJWAO-FSFQXNNFSA-N
InChi (Click to copy)
InChI=1S/C22H22O13/c1-32-21-17(29)14-9(25)4-8(24)5-11(14)33-20(21)7-2-10(26)15(27)12(3-7)34-22-19(31)18(30)16(28)13(6-23)35-22/h2-5,13,16,18-19,22-28,30-31H,6H2,1H3/t13-,16-,18+,19-,22-/m1/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(O)C(O)=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)C=3)=C(OC)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FDGGS0003
PubChem CID
44259705

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 4
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 400.17
Topological Polar Surface Area 221.81
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 13
logP 2.09
Molar Refractivity 118.68

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Created at
-
Updated at
3rd Nov 2021