Structure Database (LMSD)
Common Name
Apigenin 7-glucuronide-4'-(6''-malonylglucoside)
Systematic Name
Synonyms
3D model of Apigenin 7-glucuronide-4'-(6''-malonylglucoside)
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)
KWPZKEPPMDOLFK-QWPFMXMHSA-N
InChi (Click to copy)
InChI=1S/C30H30O19/c31-13-5-12(46-30-26(41)23(38)24(39)27(49-30)28(42)43)6-16-20(13)14(32)7-15(47-16)10-1-3-11(4-2-10)45-29-25(40)22(37)21(36)17(48-29)9-44-19(35)8-18(33)34/h1-7,17,21-27,29-31,36-41H,8-9H2,(H,33,34)(H,42,43)/t17-,21-,22+,23+,24+,25-,26-,27+,29-,30-/m1/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=CC(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(O)=O)O4)=CC=3)=CC(=O)C=2C(O)=C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
49
Rings
5
Aromatic Rings
3
Rotatable Bonds
11
Van der Waals Molecular Volume
571.03
Topological Polar Surface Area
313.78
Hydrogen Bond Donors
9
Hydrogen Bond Acceptors
19
logP
1.69
Molar Refractivity
160.77
Admin
Created at
-
Updated at
25th Nov 2021