Structure Database (LMSD)

Common Name
Isofurcatain
Systematic Name
Synonyms
  • 6-C-alpha-L-Rhamnosylapigenin
LM ID
LMPK12110200
Formula
C21H20O9
Exact Mass
Calculate m/z
416.110735
Status
Active
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)
XKRPUONZPKPBNX-ZOOKWPDTSA-N
InChi (Click to copy)
InChI=1S/C21H20O9/c1-8-17(25)19(27)20(28)21(29-8)16-12(24)7-14-15(18(16)26)11(23)6-13(30-14)9-2-4-10(22)5-3-9/h2-8,17,19-22,24-28H,1H3/t8-,17-,19+,20+,21-/m0/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=CC(O)=CC=3)=CC(=O)C=2C(O)=C1[C@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O1

Other Databases

METABOLOMICS ID
FL3FAACS0007
PubChem CID
21721992

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 3
Rotatable Bonds 2
Van der Waals Molecular Volume 347.71
Topological Polar Surface Area 162.89
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 9
logP 3.16
Molar Refractivity 106.38

Admin

Created at
-
Updated at
29th Nov 2021