Structure Database (LMSD)
Common Name
Myricetin 3-O-(4''-O-acetyl-2''-O-galloyl)-alpha-L-rhamnopyranoside
Systematic Name
Synonyms
3D model of Myricetin 3-O-(4''-O-acetyl-2''-O-galloyl)-alpha-L-rhamnopyranoside
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)
PYGGSPJDJQBCNV-PEOQMZBFSA-N
InChi (Click to copy)
InChI=1S/C30H26O17/c1-9-25(44-10(2)31)24(41)28(46-29(42)12-5-17(36)22(39)18(37)6-12)30(43-9)47-27-23(40)20-14(33)7-13(32)8-19(20)45-26(27)11-3-15(34)21(38)16(35)4-11/h3-9,24-25,28,30,32-39,41H,1-2H3/t9-,24+,25-,28+,30-/m0/s1
SMILES (Click to copy)
C1(O)C=C(O)C=C2OC(C3C=C(O)C(O)=C(O)C=3)=C(O[C@H]3[C@H](OC(C4C=C(O)C(O)=C(O)C=4)=O)[C@H](O)[C@@H](OC(C)=O)[C@H](C)O3)C(=O)C=12
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
47
Rings
5
Aromatic Rings
4
Rotatable Bonds
8
Van der Waals Molecular Volume
537.27
Topological Polar Surface Area
285.41
Hydrogen Bond Donors
9
Hydrogen Bond Acceptors
17
logP
4.08
Molar Refractivity
156.08
Admin
Created at
-
Updated at
3rd Jan 2022