Structure Database (LMSD)

Common Name
Quercetin 3-(2'',6''-digalloylgalactoside)
Systematic Name
Synonyms
LM ID
LMPK12110567
Formula
C35H28O20
Exact Mass
Calculate m/z
768.117401
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
YMGFSEXNBFRWPP-LYCJLDPISA-N
InChi (Click to copy)
InChI=1S/C35H28O20/c36-14-8-17(39)24-22(9-14)52-30(11-1-2-15(37)16(38)3-11)31(28(24)47)55-35-32(54-34(50)13-6-20(42)26(45)21(43)7-13)29(48)27(46)23(53-35)10-51-33(49)12-4-18(40)25(44)19(41)5-12/h1-9,23,27,29,32,35-46,48H,10H2/t23-,27-,29+,32-,35+/m1/s1
SMILES (Click to copy)
C1C=C(O)C(O)=CC=1C1=C(O[C@H]2[C@H](OC(=O)C3C=C(O)C(O)=C(O)C=3)[C@@H](O)[C@H](O)[C@@H](COC(=O)C3C=C(O)C(O)=C(O)C=3)O2)C(=O)C2C(O)=CC(O)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FACGS0097
PubChem CID
102226374

Calculated Physicochemical Properties

Heavy Atoms 55
Rings 6
Aromatic Rings 5
Rotatable Bonds 10
Van der Waals Molecular Volume 618.96
Topological Polar Surface Area 346.10
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 20
logP 4.04
Molar Refractivity 181.40

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Created at
-
Updated at
23rd Dec 2021