Structure Database (LMSD)
Common Name
Patuletin 3-(4''-acetylrhamnoside)-7-(3''',4'''-diacetylrhamnoside)
Systematic Name
Synonyms
3D model of Patuletin 3-(4''-acetylrhamnoside)-7-(3''',4'''-diacetylrhamnoside)
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)
ISKAVVOLBIKVAQ-OWVKVKHDSA-N
InChi (Click to copy)
InChI=1S/C34H38O19/c1-11-27(48-13(3)35)24(42)25(43)33(46-11)53-31-23(41)21-19(51-29(31)16-7-8-17(38)18(39)9-16)10-20(30(45-6)22(21)40)52-34-26(44)32(50-15(5)37)28(12(2)47-34)49-14(4)36/h7-12,24-28,32-34,38-40,42-44H,1-6H3/t11-,12-,24-,25+,26+,27-,28-,32-,33-,34-/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](C)O2)=CC2OC(C3C=C(O)C(O)=CC=3)=C(O[C@H]3[C@H](O)[C@H](O)[C@@H](OC(C)=O)[C@H](C)O3)C(=O)C=2C(O)=C1OC
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
53
Rings
5
Aromatic Rings
3
Rotatable Bonds
12
Van der Waals Molecular Volume
640.23
Topological Polar Surface Area
280.78
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
19
logP
4.47
Molar Refractivity
179.30
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Created at
-
Updated at
21st Dec 2021