Structure Database (LMSD)

Common Name
Annulatin 7-rhamnoside
Systematic Name
Synonyms
LM ID
LMPK12112773
Formula
C22H22O12
Exact Mass
Calculate m/z
478.11113
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)
LRKFQPXWFNUAOK-FDNTWFBCSA-N
InChi (Click to copy)
InChI=1S/C22H22O12/c1-7-15(26)18(29)19(30)22(32-7)33-9-5-10(23)14-13(6-9)34-20(21(31-2)17(14)28)8-3-11(24)16(27)12(25)4-8/h3-7,15,18-19,22-27,29-30H,1-2H3/t7-,15-,18+,19+,22-/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O2)=CC2OC(C3C=C(O)C(O)=C(O)C=3)=C(OC)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FDGGS0001
PubChem CID
44259703

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 391.38
Topological Polar Surface Area 201.58
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 12
logP 2.83
Molar Refractivity 116.78

Admin

Created at
-
Updated at
4th Nov 2021