Structure Database (LMSD)
Common Name
Isoorientin 6''-O-acetate
Systematic Name
Synonyms
No other lipid differing only in stereochemistry/bond geometry found
3D model of Isoorientin 6''-O-acetate
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
String Representations
InChiKey (Click to copy)
OPCOMKDNMGTBOB-QJLVSEQISA-N
InChi (Click to copy)
InChI=1S/C23H22O12/c1-8(24)33-7-16-19(29)21(31)22(32)23(35-16)18-13(28)6-15-17(20(18)30)12(27)5-14(34-15)9-2-3-10(25)11(26)4-9/h2-6,16,19,21-23,25-26,28-32H,7H2,1H3/t16-,19-,21+,22-,23+/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](COC(C)=O)O1
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Viridiplantae
(#33090)
Flavonoid imported from http://metabolomics.jp/
Other Databases
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
3rd Nov 2021