Structure Database (LMSD)
Common Name
Tricetin 3'-methyl ether 7,5'-diglucuronide
Systematic Name
Synonyms
3D model of Tricetin 3'-methyl ether 7,5'-diglucuronide
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)
CVQDTIXQCRHCMN-MUZNOBILSA-N
InChi (Click to copy)
InChI=1S/C28H28O19/c1-42-13-2-7(3-14(16(13)31)45-28-22(37)18(33)20(35)24(47-28)26(40)41)11-6-10(30)15-9(29)4-8(5-12(15)44-11)43-27-21(36)17(32)19(34)23(46-27)25(38)39/h2-6,17-24,27-29,31-37H,1H3,(H,38,39)(H,40,41)/t17-,18-,19-,20-,21+,22+,23-,24-,27+,28+/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O2)=CC2OC(C3C=C(OC)C(O)=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O4)C=3)=CC(=O)C=2C(O)=C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
47
Rings
5
Aromatic Rings
3
Rotatable Bonds
8
Van der Waals Molecular Volume
539.07
Topological Polar Surface Area
316.94
Hydrogen Bond Donors
10
Hydrogen Bond Acceptors
19
logP
1.19
Molar Refractivity
152.92
Admin
Created at
-
Updated at
3rd Nov 2021