Structure Database (LMSD)

Common Name
Quercetin 3-(3'',6''-diacetylgalactoside)
Systematic Name
Synonyms
LM ID
LMPK12112074
Formula
C25H24O14
Exact Mass
Calculate m/z
548.11661
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)
BLCDUEDQDVPFKV-WWQYCSPSSA-N
InChi (Click to copy)
InChI=1S/C25H24O14/c1-9(26)35-8-17-19(32)23(36-10(2)27)21(34)25(38-17)39-24-20(33)18-15(31)6-12(28)7-16(18)37-22(24)11-3-4-13(29)14(30)5-11/h3-7,17,19,21,23,25,28-32,34H,8H2,1-2H3/t17-,19+,21-,23+,25+/m1/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(O)C(O)=CC=3)=C(O[C@H]3[C@H](O)[C@@H](OC(C)=O)[C@@H](O)[C@@H](COC(=O)C)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FACGA0034
PubChem CID
100927067

Calculated Physicochemical Properties

Heavy Atoms 39
Rings 4
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 455.58
Topological Polar Surface Area 224.72
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 14
logP 3.22
Molar Refractivity 131.23

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Created at
-
Updated at
28th Nov 2021