Structure Database (LMSD)
Common Name
Patuletin 3-(6''-(E)-feruloylglucoside)
Systematic Name
Synonyms
- Quercetagetin 6-methyl ether 3-(6''-(E)-feruloylglucoside)
No other lipid differing only in stereochemistry/bond geometry found
3D model of Patuletin 3-(6''-(E)-feruloylglucoside)
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Viridiplantae
(#33090)
Flavonoid imported from http://metabolomics.jp/
String Representations
InChiKey (Click to copy)
ZULMKQMCPUKDTD-NEPRAFKJSA-N
InChi (Click to copy)
InChI=1S/C32H30O16/c1-43-19-9-13(3-6-16(19)34)4-8-22(37)45-12-21-24(38)27(41)28(42)32(47-21)48-31-26(40)23-20(11-18(36)30(44-2)25(23)39)46-29(31)14-5-7-15(33)17(35)10-14/h3-11,21,24,27-28,32-36,38-39,41-42H,12H2,1-2H3/b8-4+/t21-,24-,27+,28-,32+/m1/s1
SMILES (Click to copy)
C1C=C(O)C(O)=CC=1C1=C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C3C=CC(O)=C(OC)C=3)=O)O2)C(=O)C2C(O)=C(OC)C(O)=CC=2O1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
48
Rings
5
Aromatic Rings
4
Rotatable Bonds
10
Van der Waals Molecular Volume
563.08
Topological Polar Surface Area
257.34
Hydrogen Bond Donors
8
Hydrogen Bond Acceptors
16
logP
4.06
Molar Refractivity
166.25
Admin
Created at
-
Updated at
12th Nov 2021