Structure Database (LMSD)

Common Name
Isoorientin
Systematic Name
Synonyms
  • Homoorientin
  • Lespecapitioside
  • Lutonaretin
LM ID
LMPK12110469
Formula
C21H20O11
Exact Mass
Calculate m/z
448.100565
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

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)
ODBRNZZJSYPIDI-VJXVFPJBSA-N
InChi (Click to copy)
InChI=1S/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2/t14-,17-,19+,20-,21+/m1/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=CC(O)=C(O)C=3)=CC(=O)C=2C(O)=C1[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1

Other Databases

Wikipedia
Isoorientin
KEGG ID
C01821
CHEBI ID
17965
METABOLOMICS ID
FL3FACCS0001
PubChem CID
114776
PDB ID
H9R

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 365.29
Topological Polar Surface Area 203.35
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 11
logP 2.13
Molar Refractivity 109.95

Admin

Created at
-
Updated at
8th Jun 2021