Structure Database (LMSD)

Common Name
Quercetin 3-(2'',3'',4''-triacetylgalactoside)
Systematic Name
Synonyms
LM ID
LMPK12112075
Formula
C27H26O15
Exact Mass
Calculate m/z
590.127175
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)
AXCXJIKUZOEPMX-STVYCASWSA-N
InChi (Click to copy)
InChI=1S/C27H26O15/c1-10(29)37-23-19(9-28)41-27(26(39-12(3)31)25(23)38-11(2)30)42-24-21(36)20-17(35)7-14(32)8-18(20)40-22(24)13-4-5-15(33)16(34)6-13/h4-8,19,23,25-28,32-35H,9H2,1-3H3/t19-,23+,25+,26-,27+/m1/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(O)C(O)=CC=3)=C(O[C@H]3[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](CO)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FACGA0035
PubChem CID
44259125

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 4
Aromatic Rings 3
Rotatable Bonds 10
Van der Waals Molecular Volume 496.33
Topological Polar Surface Area 230.79
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 15
logP 3.79
Molar Refractivity 140.77

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Created at
-
Updated at
23rd Dec 2021