Structure Database (LMSD)

Common Name
Isoorientin 2''-acetate
Systematic Name
Synonyms
  • 2''-O-Acetylisoorientin
LM ID
LMPK12110477
Formula
C23H22O12
Exact Mass
Calculate m/z
490.11113
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)
LZCYTIIPENLJKB-FFROMMOVSA-N
InChi (Click to copy)
InChI=1S/C23H22O12/c1-8(25)33-23-21(32)19(30)16(7-24)35-22(23)18-13(29)6-15-17(20(18)31)12(28)5-14(34-15)9-2-3-10(26)11(27)4-9/h2-6,16,19,21-24,26-27,29-32H,7H2,1H3/t16-,19-,21+,22+,23-/m1/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(O)C(O)=CC=3)=CC(=O)C=2C(O)=C1[C@H]1[C@H](OC(C)=O)[C@@H](O)[C@H](O)[C@@H](CO)O1

Other Databases

METABOLOMICS ID
FL3FACCS0009
PubChem CID
14681459

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 4
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 406.04
Topological Polar Surface Area 209.42
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 12
logP 2.70
Molar Refractivity 119.49

Admin

Created at
-
Updated at
30th Sep 2021